/1Co/Eoh_oh/HS 1Co_OHOH-HS-axial

GENERAL INFO

Title:	/1Co/Eoh_oh/HS 1Co_OHOH-HS-axial
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/194553
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C14H26CoN4O2
Calculation type:	Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

2 6

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:	-1063.41044813	Eh

Spin

S^2

S**2 before annihilation = 8.7645

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.8896	-1.0963	1.8842	2.8848

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-65.3984	-100.1575	-100.0497	-3.4853	-1.0196	-4.1922

Report data

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