/Cs8_Nb6 AO_contribution_analysis

GENERAL INFO

Title:	/Cs8_Nb6 AO_contribution_analysis
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/895
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	Serapian, Stefano
Formula:	Cs 8 Nb 6 O 19
Calculation type:	Single point Structure
Method(s):	rpbe1pbe nosymm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

Polarizable Continuum Model (PCM)


Model:	PCM (using non-symmetric T matrix)
Atomic radii	UFF
Solvent	Water
	Eps= 78.355300
	Eps(inf)= 1.777849

JOB |

Energies

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.0532	0.0529	-0.0534	0.0920

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-309.7419	-309.7432	-309.7387	-0.0110	0.0129	-0.0121

Report data

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