GENERAL INFO

Title: AcOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215840
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C2H4O2
Calculation type: Single point Minimum
Method(s): RB3LYP
Temperature 403.150 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: -228.914750822 Eh
Zero-point correction 0.061377 Eh
Thermal correction to Energy 0.068702 Eh
Thermal correction to Enthalpy 0.069979 Eh
Thermal correction to Gibbs Free Energy 0.022586 Eh
Sum of electronic and zero-point Energies -228.853374 Eh
Sum of electronic and thermal Energies -228.846048 Eh
Sum of electronic and thermal Enthalpies -228.844772 Eh
Sum of electronic and thermal Free Energies -228.892165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1130 2.9054 0.0000 4.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1656 -22.7040 -22.7916 -0.4684 0.0001 0.0000

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