Mn-11-OOH-c

GENERAL INFO

Title:	Mn-11-OOH-c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/193527
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C 20 H 21 Mn 1 N 5 O 3
Calculation type:	Geometry optimization Minimum
Method(s):	UTPSSh

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

2 4

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:	-1377.94981506	Eh

Spin

S^2

S**2 before annihilation = 3.8177

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.6531	-3.5109	-4.0567	5.4047

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-78.6094	-80.2244	-174.2768	2.1188	5.9467	-32.2775

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