//tpssh_molsimps Mn_31a_30//tpssh_molsimps/Mn_31a_30 OOH//tpssh_molsimps/Mn_31a_30/OOH HS Mn_31a_30_OOH_HS

GENERAL INFO

Title:	//tpssh_molsimps Mn_31a_30//tpssh_molsimps/Mn_31a_30 OOH//tpssh_molsimps/Mn_31a_30/OOH HS Mn_31a_30_OOH_HS
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/197173
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C17H14MnN3O6
Calculation type:	Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

0 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:	-1375.93072124	Eh

Spin

S^2

S**2 before annihilation = 6.1096

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-13.6056	10.3903	-1.2684	17.1663

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-94.0377	-137.4723	-220.7636	10.3461	-1.2175	0.2561

Report data

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