GENERAL INFO

Title: v4o12
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2349
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: O12V4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -4 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1189.33209023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4456 -18.9181 8.0896 21.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8063 -264.8286 -221.8615 -11.2120 29.0846 -2.8412

JOB |

Energies

Energy Value Units
SCF Done: -1189.33209023 Eh
Zero-point correction 0.043664 Eh
Thermal correction to Energy 0.061942 Eh
Thermal correction to Enthalpy 0.062887 Eh
Thermal correction to Gibbs Free Energy -0.004317 Eh
Sum of electronic and zero-point Energies -1189.288426 Eh
Sum of electronic and thermal Energies -1189.270148 Eh
Sum of electronic and thermal Enthalpies -1189.269204 Eh
Sum of electronic and thermal Free Energies -1189.336407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4456 -18.9181 8.0896 21.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8064 -264.8287 -221.8615 -11.2120 29.0846 -2.8412

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