GENERAL INFO

Title: /P2W15Mo3_XII Mo1H_sing
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2216
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: H13Mo3O62P2W15
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -5 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: -6579.34254095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-31.4144 3.6458 1.1244 31.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-1034.9771 -1081.2872 -1079.8001 -17.2917 -7.0497 1.1796

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