GENERAL INFO

Title: VOSO4_3H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59236
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: H7HeO8
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1075.47251132 Eh

Spin

S^2

S**2 before annihilation = 0.7643

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9816 -1.6608 6.0428 11.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2614 -58.0672 -71.8080 -4.8715 12.3395 4.5142

JOB |

Energies

Energy Value Units
SCF Done: -1075.47251132 Eh
Zero-point correction 0.097650 Eh
Thermal correction to Energy 0.111214 Eh
Thermal correction to Enthalpy 0.112158 Eh
Thermal correction to Gibbs Free Energy 0.058398 Eh
Sum of electronic and zero-point Energies -1075.374861 Eh
Sum of electronic and thermal Energies -1075.361297 Eh
Sum of electronic and thermal Enthalpies -1075.360353 Eh
Sum of electronic and thermal Free Energies -1075.414113 Eh

Spin

S^2

S**2 before annihilation = 0.7643

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9816 -1.6608 6.0428 11.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2614 -58.0672 -71.8080 -4.8715 12.3395 4.5142

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