b3lyp-Mn-12-doublewaterminuselectron

GENERAL INFO

Title:	b3lyp-Mn-12-doublewaterminuselectron
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/193485
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:

4 5

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:	-1995.73921667	Eh

Spin

S^2

S**2 before annihilation = 6.3736

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.3606	1.5435	-0.6621	1.7178

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-18.7551	-40.6897	-196.4150	1.2642	-1.8606	4.0044

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