ICp-a-cis-cis-solv

GENERAL INFO

Title:	ICp-a-cis-cis-solv
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/338
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	González Fabra, Joan
Formula:	C 75 H 92 Al 2 Cl 1 N 2 O 10
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:	-3793.40223834	Eh

Energy	Value	Units
HF	-3793.4022383	Eh

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
12.5865	-34.2262	5.9894	36.9557

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-613.6170	-848.8227	-585.3203	89.5656	-14.2860	53.8317

Report data

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