/Nb6 TD-DFT

GENERAL INFO

Title:	/Nb6 TD-DFT
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/869
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	Serapian, Stefano
Formula:	Nb 6 O 19
Calculation type:	Single point Structure
Method(s):	RPBE1PBE TD-FC

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

-8 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:	-1772.78616065	Eh

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-106.5725	-375.2954	-245.1194	460.7471

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-759.9508	-4129.5486	-2027.8275	-1040.8188	-679.4715	-2393.9285

Report data

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