bp86-Co-16-H2O-II

GENERAL INFO

Title:	bp86-Co-16-H2O-II
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/193476
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C 29 H 27 Co 1 N 5 O 3
Calculation type:	Geometry optimization Minimum
Method(s):	UBP86

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:	-1765.76085449	Eh

Spin

S^2

S**2 before annihilation = 3.7573

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.2250	2.0441	-5.5985	5.9643

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-124.1838	-152.6919	-141.0327	8.2235	0.9662	-7.3808

Report data

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