//tpssh_molsimps Ru_31a_21//tpssh_molsimps/Ru_31a_21 OOH//tpssh_molsimps/Ru_31a_21/OOH LS Ru_31a_21_OOH_LS

GENERAL INFO

Title:	//tpssh_molsimps Ru_31a_21//tpssh_molsimps/Ru_31a_21 OOH//tpssh_molsimps/Ru_31a_21/OOH LS Ru_31a_21_OOH_LS
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/197107
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C24H19N5O4Ru
Calculation type:	Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

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:	-1594.53687374	Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
5.9655	7.0869	18.1293	20.3589

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-82.0100	-173.3675	-180.0615	15.3357	2.5151	-16.0783

Report data

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