GENERAL INFO

Title: /Cluster_PBE0-D3 MeOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314098
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: CH4O
Calculation type: Single point Structure
Method(s): RPBE1PBE - Grimme-D3
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: -115.499288695 Eh
Zero-point correction 0.051554 Eh
Thermal correction to Energy 0.054840 Eh
Thermal correction to Enthalpy 0.055784 Eh
Thermal correction to Gibbs Free Energy 0.028855 Eh
Sum of electronic and zero-point Energies -115.447735 Eh
Sum of electronic and thermal Energies -115.444449 Eh
Sum of electronic and thermal Enthalpies -115.443505 Eh
Sum of electronic and thermal Free Energies -115.470434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6681 -1.5011 -0.0000 1.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.5798 -12.0465 -13.5128 -2.1966 0.0000 -0.0000

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