Mn_N-SiCo3-Eooh-b3lyp-hs-pcmbb

GENERAL INFO

Title:	Mn_N-SiCo3-Eooh-b3lyp-hs-pcmbb
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/194751
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	H3Co3MnO71Si2W18
Calculation type:	Geometry optimization Minimum
Method(s):	UB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

-12 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:	-7688.02684117	Eh

Spin

S^2

S**2 before annihilation = 48.8659

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
7.7913	-6.5892	-1.4451	10.3059

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-2233.3844	-1500.3713	-1502.3447	-18.8059	-1.7394	-4.3877

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