GENERAL INFO

Title: /Mayer/UO2_NO3_xH2O/UO2_3H2O UO2_3H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Petrus, Enric
Formula: H6NO8U
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: -1137.16735283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3374 5.6374 -0.0341 10.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8110 -48.3115 -82.0226 -4.7636 -0.4673 9.8432

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