GENERAL INFO

Title: V-oxo_2e_dist_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/531
Program: Gaussian 09 EM64L-G09RevA.02
Author: Solé-Daura, Albert
Formula:
Calculation type: Single point Structure
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -5 3

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -4815.68408576 Eh
Zero-point correction 0.508789 Eh
Thermal correction to Energy 0.583719 Eh
Thermal correction to Enthalpy 0.584664 Eh
Thermal correction to Gibbs Free Energy 0.407349 Eh
Sum of electronic and zero-point Energies -4815.175297 Eh
Sum of electronic and thermal Energies -4815.100366 Eh
Sum of electronic and thermal Enthalpies -4815.099422 Eh
Sum of electronic and thermal Free Energies -4815.276737 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 2.0162

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1870 -1.8385 -3.2015 10.8353

Quadrupole moment

XX YY ZZ XY XZ YZ
-814.2388 -809.2170 -799.9330 -12.3101 0.0760 0.4111

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