/models_type1/species_3 doublet_tzvp

GENERAL INFO

Title:	/models_type1/species_3 doublet_tzvp
Browse item:	https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/337
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	Mariusz, Radon
Formula:	C23H16FeN6O
Calculation type:	Geometry optimization Minimum
Method(s):	UB3LYP - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

-1 2

Full point group


Full point group	C1	NOp	1

Polarizable Continuum Model (PCM)


Model:	PCM (using non-symmetric T matrix)
Atomic radii	UFF
Solvent	Water
	Eps= 78.355300
	Eps(inf)= 1.777849

JOB |

Energies

Energy	Value	Units
SCF Done:	-2554.42159539	Eh

Spin

S^2

S**2 before annihilation = 0.7675

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-3.0717	0.0018	-4.6953	5.6108

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-167.6751	-172.0687	-243.6536	-0.0022	-4.0672	-0.0098

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