Mn_N-PCo3-Evac-b3lyp-hs-pcmbb

GENERAL INFO

Title:	Mn_N-PCo3-Evac-b3lyp-hs-pcmbb
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/194667
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	H2Co3MnO69P2W18
Calculation type:	Geometry optimization Minimum
Method(s):	UB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

-10 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:	-7640.41557947	Eh

Spin

S^2

S**2 before annihilation = 56.0212

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.0750	1.1445	0.0041	4.2327

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-2038.7024	-1369.2779	-1418.8551	23.1034	-0.0067	0.0283

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