GENERAL INFO

Title: v10-H
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2352
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: HO28V10
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: -5 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: -2822.86416253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2593 3.2270 0.1611 3.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.7112 -459.7166 -546.0367 -7.8487 -0.0703 -0.1169

JOB |

Energies

Energy Value Units
SCF Done: -2822.86416268 Eh
Zero-point correction 0.120338 Eh
Thermal correction to Energy 0.160652 Eh
Thermal correction to Enthalpy 0.161596 Eh
Thermal correction to Gibbs Free Energy 0.056372 Eh
Sum of electronic and zero-point Energies -2822.743825 Eh
Sum of electronic and thermal Energies -2822.703510 Eh
Sum of electronic and thermal Enthalpies -2822.702566 Eh
Sum of electronic and thermal Free Energies -2822.807791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2593 3.2270 0.1611 3.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.7112 -459.7167 -546.0366 -7.8486 -0.0703 -0.1169

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