/MECP_Cluster_(R)/MECP_Co-OH LS_Co-OH_MECP_Cluster_(R)

GENERAL INFO

Title:	/MECP_Cluster_(R)/MECP_Co-OH LS_Co-OH_MECP_Cluster_(R)
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/36164
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:

-1 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:	-3652.68911632	Eh

Spin

S^2

S**2 before annihilation = 0.8406

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
62.9517	-0.3983	7.0724	63.3490

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-161.0368	-129.2294	-168.3733	-1.1794	9.7249	4.0654

Report data

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