/Mechanisms/OEp_Insertion/Bimetallic/Scan_CC4 Scan_CC4

GENERAL INFO

Title:	/Mechanisms/OEp_Insertion/Bimetallic/Scan_CC4 Scan_CC4
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/8147
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	González Fabra, Joan
Formula:	C 61 H 72 Al 2 N 2 O 12
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:	-3864.38082608	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.3152	-7.1223	28.4083	29.6037

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-411.9895	-532.7706	-70.5054	3.9305	54.0542	144.8955

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