GENERAL INFO

Title: /P2W15Mo3_VIII P2W15Mo3_VIII_2Mo-O(H)-Wbelt
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2257
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: H8Mo3O62P2W15
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -6 1

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: -6576.54175237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-41.6837 -2.6930 -2.7371 41.8602

Quadrupole moment

XX YY ZZ XY XZ YZ
-1147.3901 -1109.5544 -1099.5646 10.5858 3.9666 -1.0146

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