GENERAL INFO

Title: /Molecules MeOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321138
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: CH4O
Calculation type: Single point Structure
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -115.560950993 Eh
Zero-point correction 0.051026 Eh
Thermal correction to Energy 0.054347 Eh
Thermal correction to Enthalpy 0.055292 Eh
Thermal correction to Gibbs Free Energy 0.028301 Eh
Sum of electronic and zero-point Energies -115.509925 Eh
Sum of electronic and thermal Energies -115.506604 Eh
Sum of electronic and thermal Enthalpies -115.505659 Eh
Sum of electronic and thermal Free Energies -115.532650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6426 -1.5128 -0.0000 1.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.5231 -12.0325 -13.4825 2.1958 0.0000 0.0000

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