GENERAL INFO

Title: HOAc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478435
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C2H4O2
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 333.150 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: -228.654554827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6136 -2.1649 0.0002 2.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.9400 -28.3709 -22.5847 -2.6052 -0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -228.654554827 Eh
Zero-point correction 0.061834 Eh
Thermal correction to Energy 0.067211 Eh
Thermal correction to Enthalpy 0.068266 Eh
Thermal correction to Gibbs Free Energy 0.030897 Eh
Sum of electronic and zero-point Energies -228.592721 Eh
Sum of electronic and thermal Energies -228.587344 Eh
Sum of electronic and thermal Enthalpies -228.586289 Eh
Sum of electronic and thermal Free Energies -228.623658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6136 -2.1649 0.0002 2.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.9400 -28.3709 -22.5847 -2.6052 -0.0003 0.0004

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