/models_type1/species_1 doublet_sv-p

GENERAL INFO

Title:	/models_type1/species_1 doublet_sv-p
Browse item:	https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/340
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	Mariusz, Radon
Formula:	C23H18FeN6O
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:	-2553.73886309	Eh

Spin

S^2

S**2 before annihilation = 0.7828

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.7269	-1.7775	4.0321	4.7328

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-137.0543	-148.8091	-140.3872	-0.1120	-6.3449	5.7239

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