GENERAL INFO

Title: AcO_anion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478533
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C2H3O2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -228.059294151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1524 0.0968 -0.0001 3.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0156 -33.6515 -24.4505 0.0144 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -228.059294151 Eh
Zero-point correction 0.048241 Eh
Thermal correction to Energy 0.053474 Eh
Thermal correction to Enthalpy 0.054529 Eh
Thermal correction to Gibbs Free Energy 0.016819 Eh
Sum of electronic and zero-point Energies -228.011053 Eh
Sum of electronic and thermal Energies -228.005820 Eh
Sum of electronic and thermal Enthalpies -228.004765 Eh
Sum of electronic and thermal Free Energies -228.042475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1524 0.0968 -0.0001 3.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0156 -33.6515 -24.4505 0.0144 -0.0000 0.0000

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