4_6-OPBE

GENERAL INFO

Title:	4_6-OPBE
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13659
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	Fernández, Víctor
Formula:	C21H24FeN5O2
Calculation type:	Geometry optimization Minimum
Method(s):	UOPBE

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

2 6

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:	-1361.80848338	Eh

Spin

S^2

S**2 before annihilation = 8.8071

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
11.3756	-0.7523	-1.9739	11.5701

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-146.3884	-84.8048	-99.9402	-3.9570	3.4998	-3.6217

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