b3lyp-Mn-12-doublewater

GENERAL INFO

Title:	b3lyp-Mn-12-doublewater
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/193487
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C 30 H 26 Mn 2 N 6 O 4
Calculation type:	Geometry optimization Minimum
Method(s):	UB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

3 8

Full point group


Full point group	C1	NOp	1

Polarizable Continuum Model (PCM)


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

JOB |

Energies

Energy	Value	Units
SCF Done:	-1996.00402273	Eh

Spin

S^2

S**2 before annihilation = 15.8579

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.3744	-3.8964	-1.9660	5.5167

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-43.7851	-72.9943	-210.1470	-2.5168	5.2649	2.9764

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