GENERAL INFO

Title: h2vo4
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2347
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: H2O4V
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: -1 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: -373.750806988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7546 -4.2195 -0.5127 13.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7888 -47.9606 -48.2262 9.8031 -1.1276 -3.8737

JOB |

Energies

Energy Value Units
SCF Done: -373.750806988 Eh
Zero-point correction 0.033148 Eh
Thermal correction to Energy 0.039604 Eh
Thermal correction to Enthalpy 0.040548 Eh
Thermal correction to Gibbs Free Energy 0.003193 Eh
Sum of electronic and zero-point Energies -373.717659 Eh
Sum of electronic and thermal Energies -373.711203 Eh
Sum of electronic and thermal Enthalpies -373.710259 Eh
Sum of electronic and thermal Free Energies -373.747614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7546 -4.2195 -0.5127 13.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7888 -47.9606 -48.2262 9.8031 -1.1276 -3.8737

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