Ni_N-PCo3-Evac-b3lyp-hs-pcmbb

GENERAL INFO

Title:	Ni_N-PCo3-Evac-b3lyp-hs-pcmbb
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/194731
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	H2Co3NiO69P2W18
Calculation type:	Geometry optimization Minimum
Method(s):	UB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

-10 12

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:	-7705.74379469	Eh

Spin

S^2

S**2 before annihilation = 35.7702

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.0506	2.7784	0.0006	4.9119

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-2017.1880	-1370.4333	-1414.4148	23.4102	0.0001	0.0044

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