GENERAL INFO

Title: v10-2H-2e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2355
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: -6 1

Full point group
Full point group C1 NOp 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: -2823.57143369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8712 -0.2219 0.4065 3.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-610.1917 -487.0947 -450.9796 -0.2699 -2.5992 14.0346

JOB |

Energies

Energy Value Units
SCF Done: -2823.57143395 Eh
Zero-point correction 0.129870 Eh
Thermal correction to Energy 0.171234 Eh
Thermal correction to Enthalpy 0.172178 Eh
Thermal correction to Gibbs Free Energy 0.065327 Eh
Sum of electronic and zero-point Energies -2823.441564 Eh
Sum of electronic and thermal Energies -2823.400200 Eh
Sum of electronic and thermal Enthalpies -2823.399256 Eh
Sum of electronic and thermal Free Energies -2823.506107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8712 -0.2218 0.4065 3.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-610.1919 -487.0946 -450.9795 -0.2700 -2.5991 14.0346

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