GENERAL INFO

Title: VCo4_S4_opt
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/444
Program: Gaussian 09 EM64L-G09RevA.02
Author: Poblet, Josep M.
Formula: H 2 Co 4 O 71 W 18 V 2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -10 11

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: -7291.27296159 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 30.6527

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3079 -3.2544 0.0000 5.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-1435.9425 -2075.6546 -1467.0231 25.9730 0.0000 0.0000

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