GENERAL INFO

Title: /P2W15Mo3_X P2W15Mo3_X_3Mo-O(H)-Wbelt_2Wcap-O(H)-Wbelt_sing_10e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2242
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: H11Mo3O62P2W15
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: -6578.18854174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-36.1907 1.6066 0.5156 36.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-1052.1894 -1071.4716 -1074.1523 6.9192 7.7154 -1.3011

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