GENERAL INFO

Title: v10-2H-e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2357
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: H2O28V10
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -5 2

Full point group
Full point group CI 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: -2823.47492203 Eh

Spin

S^2

S**2 before annihilation = 0.8025

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-460.9560 -424.9890 -561.7722 14.6973 0.7506 -4.2265

JOB |

Energies

Energy Value Units
SCF Done: -2823.47492271 Eh
Zero-point correction 0.133775 Eh
Thermal correction to Energy 0.173983 Eh
Thermal correction to Enthalpy 0.174927 Eh
Thermal correction to Gibbs Free Energy 0.070796 Eh
Sum of electronic and zero-point Energies -2823.341148 Eh
Sum of electronic and thermal Energies -2823.300940 Eh
Sum of electronic and thermal Enthalpies -2823.299996 Eh
Sum of electronic and thermal Free Energies -2823.404127 Eh

Spin

S^2

S**2 before annihilation = 0.8025

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-460.9562 -424.9890 -561.7721 14.6973 0.7506 -4.2265

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