Fe_N-AlCo3-Evac-b3lyp-hs-pcmbb

GENERAL INFO

Title:	Fe_N-AlCo3-Evac-b3lyp-hs-pcmbb
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/194709
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	H2Al2Co3FeO69W18
Calculation type:	Geometry optimization Minimum
Method(s):	UB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

-14 14

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:	-7462.67548128	Eh

Spin

S^2

S**2 before annihilation = 48.7756

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
5.3203	2.3937	-0.1291	5.8354

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-2487.9927	-1556.9677	-1586.9413	18.0127	-0.3541	-2.5096

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