GENERAL INFO

Title: v10-H-e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2351
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: HO28V10
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: -6 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: -2822.99873376 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0718 3.5677 -3.0941 5.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-450.9654 -485.7706 -596.9524 -7.9915 1.4815 -0.5481

JOB |

Energies

Energy Value Units
SCF Done: -2822.99873374 Eh
Zero-point correction 0.120309 Eh
Thermal correction to Energy 0.160561 Eh
Thermal correction to Enthalpy 0.161505 Eh
Thermal correction to Gibbs Free Energy 0.056735 Eh
Sum of electronic and zero-point Energies -2822.878425 Eh
Sum of electronic and thermal Energies -2822.838173 Eh
Sum of electronic and thermal Enthalpies -2822.837229 Eh
Sum of electronic and thermal Free Energies -2822.941999 Eh

Spin

S^2

S**2 before annihilation = 0.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0719 3.5678 -3.0941 5.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-450.9656 -485.7701 -596.9529 -7.9915 1.4814 -0.5481

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