//tpssh_molsimps Mn_3a1_2_//tpssh_molsimps/Mn_3a1_2_ OH//tpssh_molsimps/Mn_3a1_2_/OH HS Mn_3a1_2_OH_HS

GENERAL INFO

Title:	//tpssh_molsimps Mn_3a1_2_//tpssh_molsimps/Mn_3a1_2_ OH//tpssh_molsimps/Mn_3a1_2_/OH HS Mn_3a1_2_OH_HS
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/197130
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C32H25MnN6O
Calculation type:	Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

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:	-1742.10001474	Eh

Spin

S^2

S**2 before annihilation = 6.0516

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.6088	0.1448	11.9564	12.2386

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-93.5647	-142.4898	-142.5932	0.9298	0.7151	0.1321

Report data

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