/models_type1/species_3 sextet_sv-p

GENERAL INFO

Title:	/models_type1/species_3 sextet_sv-p
Browse item:	https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/332
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 6

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:	-2552.78279626	Eh

Spin

S^2

S**2 before annihilation = 8.7585

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.3828	-1.4862	-6.3775	6.6928

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-168.8454	-168.2824	-245.5185	0.2368	7.2971	2.5683

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