a_2-m06l

GENERAL INFO

Title:	a_2-m06l
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13706
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	Fernández, Víctor
Formula:	C22H24FeN5O2
Calculation type:	Geometry optimization Minimum
Method(s):	UM06L - Grimme-D3

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

2 2

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:	-1400.24166455	Eh

Spin

S^2

S**2 before annihilation = 0.8054

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
20.7380	10.0026	1.3420	23.0634

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-144.0417	-81.3599	-108.4835	12.4912	1.1665	-5.5388

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