/4Fe/E_oh_h2o_iii tpssh-Fe-21-OH-LS

GENERAL INFO

Title:	/4Fe/E_oh_h2o_iii tpssh-Fe-21-OH-LS
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/194522
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C16H25FeN4O2
Calculation type:	Geometry optimization Minimum
Method(s):	UTPSSh

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

2 2

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:	-1117.52081891	Eh

Spin

S^2

S**2 before annihilation = 0.8111

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.5150	-4.1687	2.1478	5.3213

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-57.2225	-107.7984	-105.2463	1.8712	5.7797	10.9717

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