GENERAL INFO

Title: /P2W15Mo3_XII Mo2H_quin
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2237
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: H13Mo3O62P2W15
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -5 5

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: -6579.35789572 Eh

Spin

S^2

S**2 before annihilation = 6.1324

Dipole moment (Debye)

Dipole moment

X Y Z Total
-44.5102 1.1080 -2.9238 44.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-1033.7791 -1074.8611 -1076.9934 -6.2691 -22.7499 6.3617

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