GENERAL INFO

Title: /P2W15Mo3_VIII P2W15Mo3_VIII_2_Wcap-O(H)-Wbelt
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2255
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: H8Mo3O62P2W15
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -6 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: -6576.53629893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.3153 -0.7561 -0.8681 25.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-1155.6174 -1111.2584 -1105.0431 1.2418 0.6272 -0.5114

Report data Creative Commons License
This HTML file Creative Commons License