GENERAL INFO

Title: V-oxo_2e_sym_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/529
Program: Gaussian 09 EM64L-G09RevA.02
Author: Solé-Daura, Albert
Formula:
Calculation type: Single point Structure
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -5 1

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: -4815.66573557 Eh
Zero-point correction 0.509579 Eh
Thermal correction to Energy 0.584991 Eh
Thermal correction to Enthalpy 0.585935 Eh
Thermal correction to Gibbs Free Energy 0.409094 Eh
Sum of electronic and zero-point Energies -4815.156157 Eh
Sum of electronic and thermal Energies -4815.080744 Eh
Sum of electronic and thermal Enthalpies -4815.079800 Eh
Sum of electronic and thermal Free Energies -4815.256641 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1010 6.8774 -2.1967 7.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-788.5382 -799.1838 -808.9032 15.7284 -0.6034 1.7925

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