/Cs1_Nb6 TD-DFT

GENERAL INFO

Title:	/Cs1_Nb6 TD-DFT
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/889
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	Serapian, Stefano
Formula:	Cs 1 Nb 6 O 19
Calculation type:	Single point Structure
Method(s):	RPBE1PBE TD-FC

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

-7 1

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

Energy	Value	Units
SCF Done:	-1792.92444681	Eh

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
11.6363	-11.5019	-11.5189	20.0095

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-443.0143	-445.8147	-450.0079	-33.0255	-30.8267	29.5556

Report data

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