Mn-12-VAC-octet

GENERAL INFO

Title:	Mn-12-VAC-octet
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/193614
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C 30 H 24 Mn 2 N 6 O 3
Calculation type:	Geometry optimization Minimum
Method(s):	UTPSSh

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:	-1919.59469966	Eh

Spin

S^2

S**2 before annihilation = 15.8554

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.6063	-4.1603	2.4994	5.5089

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-42.1846	-59.6131	-212.6497	-1.3736	14.2891	-5.5866

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