GENERAL INFO

Title: /Molecules AcOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321134
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C2H4O2
Calculation type: Single point Structure
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: -228.791664486 Eh
Zero-point correction 0.061833 Eh
Thermal correction to Energy 0.066340 Eh
Thermal correction to Enthalpy 0.067284 Eh
Thermal correction to Gibbs Free Energy 0.034872 Eh
Sum of electronic and zero-point Energies -228.729832 Eh
Sum of electronic and thermal Energies -228.725325 Eh
Sum of electronic and thermal Enthalpies -228.724381 Eh
Sum of electronic and thermal Free Energies -228.756792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5905 -1.5648 0.0012 1.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8381 -27.8861 -22.6277 -2.2182 -0.0019 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License