kcn_6an_nrs

GENERAL INFO

Title:	kcn_6an_nrs
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/92974
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	García-Padilla, Eduardo
Formula:	C7N7K6
Calculation type:	Single point Structure
Method(s):	- Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

-1 1

Polarizable Continuum Model (PCM)


Model:	PCM (using non-symmetric T matrix)
Atomic radii	UFF
Solvent	C60
	Eps= 4.080000
	Eps(inf)= 3.830000

JOB |

Energies

Energy	Value	Units
SCF Done:	-4249.95304664	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-11.5728	-3.8904	-5.4498	13.3703

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-191.9943	-213.9369	-180.8918	-35.3251	-16.2452	-4.3821

Report data

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