Int1b-cis-solv

GENERAL INFO

Title:	Int1b-cis-solv
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/285
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	González Fabra, Joan
Formula:	C 37 H 46 Al 1 Br 1 N 1 O 4
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:	-1808.20083616	Eh

Energy	Value	Units
HF	-1808.2008362	Eh

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.7300	2.8419	-15.2748	15.6330

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-308.5200	-305.3604	-347.3283	-5.1193	-20.5721	8.3343

Report data

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