/K8_Ta6 def2TZVP_(no_TD-DFT)

GENERAL INFO

Title:	/K8_Ta6 def2TZVP_(no_TD-DFT)
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/988
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	Serapian, Stefano
Formula:	O 19 K 8 Ta 6
Calculation type:	Single point Structure
Method(s):	RPBE1PBE

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

0 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:	-6571.08099584	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-274.4320	-274.4320	-274.4321	0.0001	-0.0001	0.0001

Report data

Creative Commons License

This HTML file

Creative Commons License