Mn-11-VAC

GENERAL INFO

Title:	Mn-11-VAC
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/193532
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C 20 H 20 Mn 1 N 5 O 1
Calculation type:	Geometry optimization Minimum
Method(s):	UTPSSh

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

2 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:	-1227.00627565	Eh

Spin

S^2

S**2 before annihilation = 6.1003

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
9.2272	-1.4752	-6.3808	11.3151

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-99.5986	-106.8596	-118.9248	1.9504	39.4420	-4.0234

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