Co-16-VAC

GENERAL INFO

Title:	Co-16-VAC
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/193525
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C 29 H 25 Co 1 N 5 O 2
Calculation type:	Geometry optimization Minimum
Method(s):	UTPSSh

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

2 4

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:	-1689.31086223	Eh

Spin

S^2

S**2 before annihilation = 3.7554

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.0001	0.0003	-3.8830	3.8830

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-118.8329	-145.4645	-146.2369	10.0845	-0.0002	-0.0011

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