GENERAL INFO

Title: /Cluster_PBE-D3_(diffuse) MeOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314063
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: CH4O
Calculation type: Single point Minimum
Method(s): RPBEPBE - 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: -115.503647043 Eh
Zero-point correction 0.049740 Eh
Thermal correction to Energy 0.053073 Eh
Thermal correction to Enthalpy 0.054017 Eh
Thermal correction to Gibbs Free Energy 0.026981 Eh
Sum of electronic and zero-point Energies -115.453907 Eh
Sum of electronic and thermal Energies -115.450574 Eh
Sum of electronic and thermal Enthalpies -115.449630 Eh
Sum of electronic and thermal Free Energies -115.476667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8507 -1.4467 0.0000 1.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.9393 -12.4689 -14.1339 -2.2478 0.0000 -0.0000

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