Fe2O(Cl)2(Lcyc)2-singlet

GENERAL INFO

Title:	Fe2O(Cl)2(Lcyc)2-singlet
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/27255
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	Fondevila, Adiran J. De Aguirre
Formula:	C42H48Cl2Fe2N10O
Calculation type:	Geometry optimization Minimum
Method(s):	RB3LYP - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

4 1

Polarizable Continuum Model (PCM)


Model:	PCM (using non-symmetric T matrix)
Atomic radii	SMD-Coulomb.
Solvent	Acetonitrile
	Eps= 35.688000
	Eps(inf)= 1.806874

JOB |

Energies

Energy	Value	Units
SCF Done:	-3419.43427780	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-11.9305	-16.0400	-35.8020	41.0049

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-275.1327	-99.3229	138.3481	-13.9013	-36.5544	163.0345

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