Description

Specifies which set of physical constants to use. Note that using an older set should only be done in order to compare results with earlier versions of Gaussian.

オプション

Options

2010

Constants used in Gaussian 16, taken from [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ] and references therein. This is the default.

2006

Constants used in Gaussian 09, taken from [ Mohr08 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2006,” Rev. Mod. Phys., 80 (2008) 633-730. DOI: RevModPhys.80.633 ] and references therein.

1998

Constants used in Gaussian 03 from [ Mohr00 P. J. Mohr and B. N. Taylor, “CODATA Recommended Values of the Fundamental Physical Constants: 1998,” Rev. Mod. Phys., 72 (2000) 351-495. DOI: RevModPhys.72.351 ] and references therein.

1986

Constants used in Gaussian 88 through Gaussian 98, from [ Cohen86 E. R. Cohen and B. N. Taylor, The 1986 Adjustment of the Fundamental Physical Constants, CODATA Bulletin (Pergamon, Elmsford, NY, 1986). DOI: RevModPhys.59.1121 , CRC80].

1979

Constants used in Gaussian 80 through Gaussian 86, mostly from [ Constyear79 Pure and Applied Chemistry, 51 (1979) 1. DOI: pac197951010001 ].

現在の値

Current Values

Here are summarized various conversion factors and physical constants used by Gaussian 16 in converting from standard to atomic units. All quantities used in calculations inside Gaussian are in atomic units; the conversion factors are used only when processing input or generating printed output. Values without references are derived from the referenced quantities.

Raw Constants. The constants which are stored directly in the program are:

1 Bohr (a0) = 0.52917721092 Å [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
1 Atomic mass unit (amu, mu) = 1.660538921 × 10-27 kilograms [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
1 Electron charge (e) = 1.602176565 × 10-19 Coulombs [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
= 4.803204 × 10-10 ESU
Planck’s constant (h) = 6.62606957 × 10-34 Joule-secs [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
Avogadro’s number (NA) = 6.02214129 × 1023 [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
1 Kcal-mol-1 = 4.184 KJoules-mol-1 [ Constyear79 Pure and Applied Chemistry, 51 (1979) 1. DOI: pac197951010001 ]
1 Hartree(Eh) = 4.35974434 × 10-18 Joules [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
Speed of light (c) = 2.99792458 × 1010 cm-sec-1 [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
Boltzman constant (k) = 1.3806488 × 10-23 Joules-degree-1 [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
Inverse fine structure constant (α-1) = 137.035999074 [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
Molar volume of ideal gas at 273.15 K (Vm) = 0.022710953 m3 [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
Proton rest mass (mp) = 1.672621777 × 10-27 kg [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
Electron magnetic moment (μe) = -9.28476430 × 10-24 J T-1 [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
Free electron g-factor (ge) = −2.00231930436153 (dimensionless) [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]

Conversion Factors. The following useful conversion factors are included for your convenience:

Electron mass (me) = 0.910938291 × 10-30 kg [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
Proton mass (mp/me) = 1836.15267245 electron mass [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
1 Atomic mass unit (amu) = 1.660538921 × 10-27 kg [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
= 1822.8885 electron mass
1 Electron volt (eV) = 1.602176565 × 10-19 Joules [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
= 23.06 kcal-mol-1
1 Hartree = 627.5095 kcal-mol-1
= 27.2114 eV
= 219474.63 cm-1 (vibrational freq. au)
1 Debye2-angstrom-2-amu-1 (IR intensity unit) = 42.2561 km-mol-1
= 5.82573 × 10-3 cm-2-atm-1 at STP
Electric field: 1 au = 5.14220652 × 1011 V-m-1 [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
Electric polarizability: 1 au = 1.6487772754 × 10-41 C2-m2-J-1 [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
1 Bohr-electron (electric dipole moment au) = 8.47835326 × 10-30 C-m [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
= 2.541746 Debye = 2.541746 × 10-18 esu-cm