Ru3_N-AlCo3-Evac-b3lyp-hs-pcm

GENERAL INFO

Title:	Ru3_N-AlCo3-Evac-b3lyp-hs-pcm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/194662
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	H2Al2Co3O69RuW18
Calculation type:	Geometry optimization Minimum
Method(s):	UB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

-13 15

Full point group


Full point group	C1	NOp	1

Polarizable Continuum Model (PCM)


Model:	PCM (using non-symmetric T matrix)
Atomic radii	UFF
Solvent	Water
	Eps= 78.355300
	Eps(inf)= 1.777849

JOB |

Energies

Energy	Value	Units
SCF Done:	-7432.90108876	Eh

Spin

S^2

S**2 before annihilation = 56.0269

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
7.5853	-1.9604	-0.0033	7.8345

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-2405.9654	-1512.0990	-1558.0763	15.5575	-0.0170	-0.0564

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