/Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan_2D/Guess/Opt Opt

GENERAL INFO

Title:	/Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan_2D/Guess/Opt Opt
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/8122
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	González Fabra, Joan
Formula:	C 31 H 36 Al 1 N 1 O 7
Calculation type:	Single point Structure
Method(s):	- Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

0 1

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:	-2026.87851678	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
9.0250	4.6750	-8.9354	13.5332

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-172.7673	-126.5453	-258.9252	103.5195	-12.1788	-90.1184

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