GENERAL INFO

Title: VCo4_S0_opt
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/426
Program: Gaussian 09 EM64L-G09RevC.01
Author: Poblet, Josep M.
Formula: H 4 Co 4 O 70 W 18 V 2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -10 13

Full point group
Full point group C2H NOp 4

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: -7217.44449809 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 42.0238

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-1416.2444 -2110.3183 -1467.7514 -35.8871 0.0000 0.0000

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