GENERAL INFO

Title: /Cluster_M06 MeOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314078
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: CH4O
Calculation type: Single point Minimum
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: -115.560951605 Eh
Zero-point correction 0.051027 Eh
Thermal correction to Energy 0.054354 Eh
Thermal correction to Enthalpy 0.055298 Eh
Thermal correction to Gibbs Free Energy 0.028295 Eh
Sum of electronic and zero-point Energies -115.509925 Eh
Sum of electronic and thermal Energies -115.506598 Eh
Sum of electronic and thermal Enthalpies -115.505654 Eh
Sum of electronic and thermal Free Energies -115.532656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6435 -1.5128 0.0000 1.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.5161 -12.0330 -13.4819 -2.1972 0.0000 -0.0000

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