GENERAL INFO

Title: /base-reactants/base-reactants-acoh base-reactants-acoh-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/228
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C2H4O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -228.664375886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3446 1.3405 0.7367 1.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2308 -19.4637 -24.1333 -4.9213 -1.9168 -0.2469

JOB |

Energies

Energy Value Units
SCF Done: -228.664375886 Eh
Zero-point correction 0.059979 Eh
Thermal correction to Energy 0.064606 Eh
Thermal correction to Enthalpy 0.065550 Eh
Thermal correction to Gibbs Free Energy 0.032710 Eh
Sum of electronic and zero-point Energies -228.604397 Eh
Sum of electronic and thermal Energies -228.599770 Eh
Sum of electronic and thermal Enthalpies -228.598826 Eh
Sum of electronic and thermal Free Energies -228.631666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3446 1.3405 0.7367 1.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2308 -19.4637 -24.1333 -4.9213 -1.9168 -0.2469

Report data Creative Commons License
This HTML file Creative Commons License