//b3lyp_molsimps Mn_31a_15//b3lyp_molsimps/Mn_31a_15 OH//b3lyp_molsimps/Mn_31a_15/OH LS Mn_31a_15_OH_LSb3lyp

GENERAL INFO

Title:	//b3lyp_molsimps Mn_31a_15//b3lyp_molsimps/Mn_31a_15 OH//b3lyp_molsimps/Mn_31a_15/OH LS Mn_31a_15_OH_LSb3lyp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/196307
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C27H20MnN5O4
Calculation type:	Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

0 3

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:	-1719.71124113	Eh

Spin

S^2

S**2 before annihilation = 2.0144

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.5293	6.1434	15.2594	16.4582

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-88.2606	-237.4625	-202.9654	1.3917	-3.5318	-9.1709

Report data

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