//tpssh_molsimps Mn_3a1_30//tpssh_molsimps/Mn_3a1_30 VAC//tpssh_molsimps/Mn_3a1_30/VAC HS Mn_3a1_30_VAC_HS

GENERAL INFO

Title:	//tpssh_molsimps Mn_3a1_30//tpssh_molsimps/Mn_3a1_30 VAC//tpssh_molsimps/Mn_3a1_30/VAC HS Mn_3a1_30_VAC_HS
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/197060
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C17H13MnN3O4
Calculation type:	Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

0 6

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:	-1224.97335200	Eh

Spin

S^2

S**2 before annihilation = 8.7545

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.6163	-0.3712	-2.8971	2.9851

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-81.6830	-206.5068	-127.1273	-4.2409	-0.1207	10.0143

Report data

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