GENERAL INFO

Title: /G09/UO2_H2Ox/UO2_6H2O UO2_6H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/22033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Petrus, Enric
Formula: H12O8U
Calculation type: Geometry optimization Minimum
Method(s): b3lyp

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: -1085.96838323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2233 4.9946 2.0793 5.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.6312 -32.2821 -66.3286 -0.7749 4.2700 -10.8582

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