GENERAL INFO

Title: /P2W15Mo3_X P2W15Mo3_X_3Mo-O(H)-Wbelt_2Wbelt-O(H)-Wbelt_2_sing_10e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2251
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: -6578.16348720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-49.2661 3.7090 0.9018 49.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-1088.3017 -1035.0120 -1082.8864 -16.5870 -0.5989 5.7046

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