bp86-Co-16-OH-III

GENERAL INFO

Title:	bp86-Co-16-OH-III
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/193474
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C 29 H 26 Co 1 N 5 O 3
Calculation type:	Geometry optimization Minimum
Method(s):	RBP86

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

2 1

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:	-1765.15919353	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.7351	-0.2175	2.9235	3.4066

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-108.2757	-144.2595	-156.2277	10.0008	-4.3833	0.4136

Report data

Creative Commons License

This HTML file

Creative Commons License