GENERAL INFO

Title: /P2W15Mo3_X P2W15Mo3_X_3Mo-O(H)-Wbelt_2Wbelt-O(H)-Wbelt_3_sing_10e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2250
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: -6578.14621178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-44.1928 -1.1512 -0.7361 44.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-1070.0242 -1059.4195 -1074.9142 -2.6243 -1.6883 2.4853

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