GENERAL INFO

Title: /P2W15Mo3_X P2W15Mo3_X_Mo-O(H)-Mo_3Mo-O(H)-Wbelt_Wcap-O(H)-Wbelt_sing_10e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2240
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: -6578.17738411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-50.2495 2.3568 -3.9728 50.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-1017.1440 -1086.9968 -1067.0295 -25.2757 4.3594 11.3501

Report data Creative Commons License
This HTML file Creative Commons License