/Dimer/Al_Cl_I/RO/IC/SOLV SOLV

GENERAL INFO

Title:	/Dimer/Al_Cl_I/RO/IC/SOLV SOLV
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/1058
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	González Fabra, Joan
Formula:	C 48 H 34 Al 2 Cl 12 N 2 O 7
Calculation type:	Single point Structure
Method(s):	RB97D3

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	1-Hexanol
	Eps= 12.510000
	Eps(inf)= 2.010157

JOB |

Energies

Energy	Value	Units
SCF Done:	-2668.87247542	Eh

Energy	Value	Units
HF	-2668.8724754	Eh

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.5755	-9.4894	2.1034	10.0552

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-570.0577	-504.0700	-533.1303	39.1619	33.0206	-49.3435

Report data

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