GENERAL INFO

Title: v10-H-2e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2360
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: -7 3

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: -2823.11377587 Eh

Spin

S^2

S**2 before annihilation = 2.0232

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7475 3.2828 0.0851 3.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-476.2110 -512.9076 -644.6521 -8.1148 -1.6695 0.6734

JOB |

Energies

Energy Value Units
SCF Done: -2823.11377563 Eh
Zero-point correction 0.119368 Eh
Thermal correction to Energy 0.159784 Eh
Thermal correction to Enthalpy 0.160729 Eh
Thermal correction to Gibbs Free Energy 0.055294 Eh
Sum of electronic and zero-point Energies -2822.994408 Eh
Sum of electronic and thermal Energies -2822.953991 Eh
Sum of electronic and thermal Enthalpies -2822.953047 Eh
Sum of electronic and thermal Free Energies -2823.058482 Eh

Spin

S^2

S**2 before annihilation = 2.0232

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7476 3.2829 0.0851 3.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-476.2111 -512.9077 -644.6523 -8.1148 -1.6697 0.6733

Report data Creative Commons License
This HTML file Creative Commons License