GENERAL INFO

Title: /Molecules MeOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321137
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C2H6O
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: -154.802862897 Eh
Zero-point correction 0.079074 Eh
Thermal correction to Energy 0.083338 Eh
Thermal correction to Enthalpy 0.084282 Eh
Thermal correction to Gibbs Free Energy 0.053769 Eh
Sum of electronic and zero-point Energies -154.723789 Eh
Sum of electronic and thermal Energies -154.719525 Eh
Sum of electronic and thermal Enthalpies -154.718581 Eh
Sum of electronic and thermal Free Energies -154.749094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -1.2526 -0.0000 1.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.1346 -20.9705 -20.0925 0.0000 -0.0000 -0.0000

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