/Dimer/Al_H_I/Reactants/Dimer/SOLV SOLV

GENERAL INFO

Title:	/Dimer/Al_H_I/Reactants/Dimer/SOLV SOLV
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/1020
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	González Fabra, Joan
Formula:	C 42 H 36 Al 2 N 2 O 6
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:	-2186.59011526	Eh

Energy	Value	Units
HF	-2186.5901153	Eh

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0009	0.0005	0.0012	0.0016

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-301.9141	-251.3106	-328.4518	-22.1853	3.6796	-6.2684

Report data

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