GENERAL INFO

Title: /P2W15Mo3_VIII P2W15Mo3_VIII_Mo-O(H)-Mo_Mo-O(H)-Wbelt
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2258
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: -6576.53002443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-44.2650 -0.5468 1.2243 44.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-1131.7781 -1108.3796 -1104.4569 -5.6559 -14.2401 -5.4494

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