GENERAL INFO

Title: HOAc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478324
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C2H4O2
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 353.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -228.644532976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5370 -1.5551 0.0002 1.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8354 -27.8836 -22.7150 -2.1805 -0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -228.644532976 Eh
Zero-point correction 0.062201 Eh
Thermal correction to Energy 0.068094 Eh
Thermal correction to Enthalpy 0.069212 Eh
Thermal correction to Gibbs Free Energy 0.029034 Eh
Sum of electronic and zero-point Energies -228.582332 Eh
Sum of electronic and thermal Energies -228.576439 Eh
Sum of electronic and thermal Enthalpies -228.575321 Eh
Sum of electronic and thermal Free Energies -228.615499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5370 -1.5551 0.0002 1.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8354 -27.8836 -22.7150 -2.1805 -0.0003 0.0004

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