/Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Scan_RO Scan_RO

GENERAL INFO

Title:	/Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Scan_RO Scan_RO
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/8187
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	González Fabra, Joan
Formula:	C 31 H 39 Al 1 N 1 O 6
Calculation type:	Geometry optimization Minimum
Method(s):	RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

-1 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:	-1953.13197449	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-12.5434	-51.2365	-15.7948	55.0635

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-282.9985	-784.6224	-300.3808	-138.9743	-27.1050	-178.4867

Report data

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