GENERAL INFO

Title: v10-2H-trans
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2358
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: H2O28V10
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: -2823.34143781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0396 0.3343 -0.0565 0.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-401.1888 -432.7578 -516.3824 -15.1052 -0.3506 0.0382

JOB |

Energies

Energy Value Units
SCF Done: -2823.34143770 Eh
Zero-point correction 0.133099 Eh
Thermal correction to Energy 0.173539 Eh
Thermal correction to Enthalpy 0.174483 Eh
Thermal correction to Gibbs Free Energy 0.069878 Eh
Sum of electronic and zero-point Energies -2823.208338 Eh
Sum of electronic and thermal Energies -2823.167899 Eh
Sum of electronic and thermal Enthalpies -2823.166954 Eh
Sum of electronic and thermal Free Energies -2823.271560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0396 0.3343 -0.0565 0.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-401.1888 -432.7578 -516.3825 -15.1052 -0.3506 0.0382

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