GENERAL INFO

Title: /G09/UO2_OH_xH2O/UO2_2H2O UO2_2H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/22024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Petrus, Enric
Formula: H5O5U
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Pyridine
Eps= 12.978000
Eps(inf)= 2.278590

JOB |

Energies

Energy Value Units
SCF Done: -856.230792229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1407 -1.3113 -1.9877 3.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5912 -67.8942 -22.5155 -4.2578 -6.6908 3.1737

Report data Creative Commons License
This HTML file Creative Commons License