GENERAL INFO

Title: /Mayer/UO2_OH_xH2O/UO2_3H2O UO2_3H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Petrus, Enric
Formula: H7O6U
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: -932.679870931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6885 -2.6662 1.0633 5.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3627 -34.3962 -72.2840 9.2877 -1.8010 5.3414

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