GENERAL INFO

Title: Methane
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480222
Program: Gaussian 16 ES64L-G16RevC.01
Author: Marques Laranjeira, Jorge Diogo
Formula: CH4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group TD NOp 24

JOB |

Energies

Energy Value Units
SCF Done: -40.4641790528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.5069 -8.5069 -8.5069 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -40.4641790528 Eh
Zero-point correction 0.043550 Eh
Thermal correction to Energy 0.046427 Eh
Thermal correction to Enthalpy 0.047371 Eh
Thermal correction to Gibbs Free Energy 0.026216 Eh
Sum of electronic and zero-point Energies -40.420629 Eh
Sum of electronic and thermal Energies -40.417752 Eh
Sum of electronic and thermal Enthalpies -40.416808 Eh
Sum of electronic and thermal Free Energies -40.437963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.5069 -8.5069 -8.5069 0.0000 -0.0000 -0.0000

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