/Gas_Opt/M06_2X/FC/SOLV SOLV

GENERAL INFO

Title:	/Gas_Opt/M06_2X/FC/SOLV SOLV
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/17978
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	González Fabra, Joan
Formula:	C 28 H 24 Al 1 Cl 6 N 1 O 6
Calculation type:	Single point Structure
Method(s):	RM062X

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:	-1678.98563483	Eh

Energy	Value	Units
HF	-1678.9856348	Eh

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-6.1742	-1.1231	4.7629	7.8783

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-333.1531	-293.7177	-278.3221	-54.6826	-4.4076	12.7314

Report data

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