//tpssh_molsimps Mn_3a1_10//tpssh_molsimps/Mn_3a1_10 OOH//tpssh_molsimps/Mn_3a1_10/OOH HS Mn_3a1_10_OOH_HScalcfc

GENERAL INFO

Title:	//tpssh_molsimps Mn_3a1_10//tpssh_molsimps/Mn_3a1_10 OOH//tpssh_molsimps/Mn_3a1_10/OOH HS Mn_3a1_10_OOH_HScalcfc
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/197115
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C31H23MnN4O4
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:	-1819.18096108	Eh

Spin

S^2

S**2 before annihilation = 6.9953

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.6195	8.1621	5.0206	9.7185

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-131.3834	-180.1480	-246.0954	8.5649	2.1715	4.3903

Report data

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