/Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan/Zoom Zoom

GENERAL INFO

Title:	/Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan/Zoom Zoom
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/8105
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	González Fabra, Joan
Formula:	C 31 H 36 Al 1 N 1 O 7
Calculation type:	Geometry optimization Minimum
Method(s):	RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

0 1

Frozen section

Polarizable Continuum Model (PCM)


Model:	PCM (using non-symmetric T matrix)
Atomic radii	SMD-Coulomb.
Solvent	Butanone
	Eps= 18.246000
	Eps(inf)= 1.901089

JOB |

Energies

Energy	Value	Units
SCF Done:	-2026.85110507	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
14.2009	4.8130	-7.3315	16.6908

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-143.4761	-131.1696	-253.8740	159.5670	20.2338	-71.6904

Report data

Creative Commons License

This HTML file

Creative Commons License