GENERAL INFO

Title: hv2o7
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2348
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: HO7V2
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: -3 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: -670.576709018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3895 -10.0561 -12.1122 15.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0863 -110.6157 -122.9721 -19.6455 -19.4232 -17.6614

JOB |

Energies

Energy Value Units
SCF Done: -670.576709018 Eh
Zero-point correction 0.033524 Eh
Thermal correction to Energy 0.044376 Eh
Thermal correction to Enthalpy 0.045320 Eh
Thermal correction to Gibbs Free Energy -0.004580 Eh
Sum of electronic and zero-point Energies -670.543185 Eh
Sum of electronic and thermal Energies -670.532333 Eh
Sum of electronic and thermal Enthalpies -670.531389 Eh
Sum of electronic and thermal Free Energies -670.581290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3895 -10.0561 -12.1121 15.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0864 -110.6157 -122.9721 -19.6455 -19.4232 -17.6614

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