Mn-10-OH

GENERAL INFO

Title:	Mn-10-OH
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/193545
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C 23 H 22 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 3

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:	-1342.53579971	Eh

Spin

S^2

S**2 before annihilation = 2.0251

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-3.1072	-0.0001	6.8394	7.5122

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-93.1384	-103.2109	-133.4523	-0.0042	-1.7407	0.0041

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