bp86-Ru-2-H2O-III

GENERAL INFO

Title:	bp86-Ru-2-H2O-III
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/193502
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C 28 H 20 N 6 O 5 Ru 1
Calculation type:	Geometry optimization Minimum
Method(s):	UBP86

ATOM INFO

Atomic coordinates [Å] (optimized)

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:	-1877.69144733	Eh

Spin

S^2

S**2 before annihilation = 0.7535

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.5020	-5.7962	11.2343	13.1175

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-79.2281	-274.2935	-173.1182	-9.0218	-1.2004	5.5390

Report data

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