/Mayer/UO2_2OH_xH2O/UO2_3H2O UO2_3H2O

GENERAL INFO

Title:	/Mayer/UO2_2OH_xH2O/UO2_3H2O UO2_3H2O
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/10141
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	Petrus, Enric
Formula:	H8O7U
Calculation type:	Geometry optimization Minimum
Method(s):	RB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

0 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:	-1008.68549771	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.2410	0.3380	1.5907	2.0456

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-54.5527	-66.8236	-96.1835	4.9718	-4.4576	5.8948

Report data

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