GENERAL INFO

Title: v10-3H
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2359
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: H3O28V10
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

Full point group
Full point group CS NOp 2

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: -2823.79037877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6725 2.8695 0.0000 3.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.5082 -377.0164 -487.3098 6.8599 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2823.79037888 Eh
Zero-point correction 0.145802 Eh
Thermal correction to Energy 0.186494 Eh
Thermal correction to Enthalpy 0.187438 Eh
Thermal correction to Gibbs Free Energy 0.082284 Eh
Sum of electronic and zero-point Energies -2823.644577 Eh
Sum of electronic and thermal Energies -2823.603885 Eh
Sum of electronic and thermal Enthalpies -2823.602940 Eh
Sum of electronic and thermal Free Energies -2823.708095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6726 2.8695 0.0000 3.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.5081 -377.0164 -487.3098 6.8599 0.0000 -0.0000

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