/Bimetallic/O_Al/Product/SOLV SOLV

GENERAL INFO

Title:	/Bimetallic/O_Al/Product/SOLV SOLV
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/1250
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	González Fabra, Joan
Formula:	C 34 H 32 Al 1 Cl 6 I 1 N 1 O 7
Calculation type:	Single point Structure
Method(s):	RB97D3

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

JOB |

Energies

Energy	Value	Units
SCF Done:	-1999.21097203	Eh

Energy	Value	Units
HF	-1999.210972	Eh

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0910	-19.3541	3.2346	19.6227

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-372.6412	-491.9743	-405.0941	2.1774	6.4532	32.9461

Report data

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