/Dimer/Al_Cl_I/Reactants/Iodide/SOLV SOLV

GENERAL INFO

Title:	/Dimer/Al_Cl_I/Reactants/Iodide/SOLV SOLV
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/1053
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	González Fabra, Joan
Formula:	I 1
Calculation type:	Single point Structure
Method(s):	RB97D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

-1 1

Full point group


Full point group	OH	NOp	48

Polarizable Continuum Model (PCM)


Model:	PCM (using non-symmetric T matrix)
Atomic radii	UFF
Solvent	1-Hexanol
	Eps= 12.510000
	Eps(inf)= 2.010157

JOB |

Energies

Energy	Value	Units
SCF Done:	-11.5865849346	Eh

Energy	Value	Units
HF	-11.5865849	Eh

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
-25.0040	-25.0040	-25.0040	0.0000	0.0000	0.0000

Report data

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