/Mechanisms/OH_Insertion/Monometallic/Scans/Scan_Isomerisation Scan_Isomerisation

GENERAL INFO

Title:	/Mechanisms/OH_Insertion/Monometallic/Scans/Scan_Isomerisation Scan_Isomerisation
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/7946
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	González Fabra, Joan
Formula:	C 30 H 36 Al 1 N 1 O 5
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:	-1837.91049700	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
6.8117	1.3903	-4.2382	8.1421

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-175.0866	-180.8913	-210.9670	69.4858	7.2879	-59.0286

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