/MECP_Cluster_(O)/MECP_Co-OH LS_Co-OH_MECP_Cluster_(O)_

GENERAL INFO

Title:	/MECP_Cluster_(O)/MECP_Co-OH LS_Co-OH_MECP_Cluster_(O)_
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/36160
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	Hegner, Franziska Simone
Formula:	C10H5CoFeN10O
Calculation type:	Single point Structure
Method(s):	UTPSSh

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

0 3

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:	-3652.47940918	Eh

Spin

S^2

S**2 before annihilation = 2.0374

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
51.2264	0.0810	6.9439	51.6950

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-104.3045	-115.8640	-156.1506	-0.5661	10.2002	0.2229

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