GENERAL INFO

Title: /Mayer/UO2_H2Ox/UO2_4H2O UO2_4H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Petrus, Enric
Formula: H8O6U
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 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: -933.076176788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7258 3.6901 0.4071 4.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2607 -22.9574 -61.8520 0.0891 -8.7257 1.3360

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