GENERAL INFO

Title: /Cluster_M06-L MeOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314118
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: CH4O
Calculation type: Single point Structure
Method(s): RM06L
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: -115.613288466 Eh
Zero-point correction 0.051458 Eh
Thermal correction to Energy 0.054747 Eh
Thermal correction to Enthalpy 0.055691 Eh
Thermal correction to Gibbs Free Energy 0.028760 Eh
Sum of electronic and zero-point Energies -115.561830 Eh
Sum of electronic and thermal Energies -115.558542 Eh
Sum of electronic and thermal Enthalpies -115.557597 Eh
Sum of electronic and thermal Free Energies -115.584528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6461 -1.4856 0.0000 1.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.5110 -11.9461 -13.4198 -2.1697 0.0000 -0.0000

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