/Reactants/Catalyst/SOLV SOLV

GENERAL INFO

Title:	/Reactants/Catalyst/SOLV SOLV
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/1259
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	González Fabra, Joan
Formula:	C 21 H 12 Al 1 Cl 6 N 1 O 3
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:	-1179.52091306	Eh

Energy	Value	Units
HF	-1179.5209131	Eh

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.7179	5.3307	-5.3354	7.7353

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-250.4316	-114.5753	-244.0003	-13.2711	-7.5446	-66.3039

Report data

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