//tpssh_molsimps Fe_3a1_10//tpssh_molsimps/Fe_3a1_10 VAC//tpssh_molsimps/Fe_3a1_10/VAC HS Fe_3a1_10_VAC_HS

GENERAL INFO

Title:	//tpssh_molsimps Fe_3a1_10//tpssh_molsimps/Fe_3a1_10 VAC//tpssh_molsimps/Fe_3a1_10/VAC HS Fe_3a1_10_VAC_HS
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/197219
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C31H22FeN4O2
Calculation type:	Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

0 5

Full point group


Full point group	C1	NOp	1

Polarizable Continuum Model (PCM)


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

JOB |

Energies

Energy	Value	Units
SCF Done:	-1687.72353990	Eh

Spin

S^2

S**2 before annihilation = 6.0149

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.9590	-2.6931	-2.9975	4.1421

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-137.4111	-175.2654	-244.9438	3.1685	3.7503	29.9770

Report data

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