GENERAL INFO

Title: v10-2e-M0
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2353
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: O28V10
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: -8 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: -2822.52533546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0120 0.0072 -4.4383 4.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-495.8048 -550.3043 -674.3209 -2.5893 -0.3200 -0.0543

JOB |

Energies

Energy Value Units
SCF Done: -2822.52533546 Eh
Zero-point correction 0.105218 Eh
Thermal correction to Energy 0.145338 Eh
Thermal correction to Enthalpy 0.146282 Eh
Thermal correction to Gibbs Free Energy 0.041836 Eh
Sum of electronic and zero-point Energies -2822.420118 Eh
Sum of electronic and thermal Energies -2822.379998 Eh
Sum of electronic and thermal Enthalpies -2822.379054 Eh
Sum of electronic and thermal Free Energies -2822.483500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0120 0.0072 -4.4384 4.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-495.8048 -550.3043 -674.3209 -2.5892 -0.3200 -0.0543

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