GENERAL INFO

Title: MeOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278936
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: CH4O
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -115.491200053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2696 -0.7213 2.0118 2.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.3226 -10.4614 -0.6867 -0.7768 -0.8293 -2.2420

JOB |

Energies

Energy Value Units
SCF Done: -115.491200053 Eh
Zero-point correction 0.051433 Eh
Thermal correction to Energy 0.054690 Eh
Thermal correction to Enthalpy 0.055635 Eh
Thermal correction to Gibbs Free Energy 0.028741 Eh
Sum of electronic and zero-point Energies -115.439767 Eh
Sum of electronic and thermal Energies -115.436510 Eh
Sum of electronic and thermal Enthalpies -115.435566 Eh
Sum of electronic and thermal Free Energies -115.462459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2696 -0.7213 2.0118 2.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.3226 -10.4614 -0.6867 -0.7768 -0.8293 -2.2420

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