//tpssh_molsimps Ru_3a1_3_//tpssh_molsimps/Ru_3a1_3_ OH//tpssh_molsimps/Ru_3a1_3_/OH LS Ru_3a1_3_OH_LS

GENERAL INFO

Title:	//tpssh_molsimps Ru_3a1_3_//tpssh_molsimps/Ru_3a1_3_ OH//tpssh_molsimps/Ru_3a1_3_/OH LS Ru_3a1_3_OH_LS
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/197158
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C28H23N6ORu
Calculation type:	Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

2 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:	-1578.39618355	Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.9604	0.2670	7.6464	9.1183

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-99.8249	-114.7633	-150.1006	-1.3458	6.8356	0.4206

Report data

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