Cl-

GENERAL INFO

Title:	Cl-
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/8995
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	Funes-Ardoiz, Ignacio
Formula:	Cl 1
Calculation type:	Single point Structure
Method(s):	RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

-1 1

Polarizable Continuum Model (PCM)


Model:	PCM (using non-symmetric T matrix)
Atomic radii	SMD-Coulomb.
Solvent	1,4-Dioxane
	Eps= 2.209900
	Eps(inf)= 2.023222

JOB |

Energies

Energy	Value	Units
SCF Done:	-460.342256873	Eh

Energy	Value	Units
HF	-460.3422569	Eh

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.3664	-0.7663	0.0385	1.5671

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-17.5323	-17.2658	-17.1439	0.2180	-0.0110	0.0061

Report data

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