//tpssh_molsimps Mn_31a_1_//tpssh_molsimps/Mn_31a_1_ VAC//tpssh_molsimps/Mn_31a_1_/VAC HS Mn_31a_1_VAC_HSconv5

GENERAL INFO

Title:	//tpssh_molsimps Mn_31a_1_//tpssh_molsimps/Mn_31a_1_ VAC//tpssh_molsimps/Mn_31a_1_/VAC HS Mn_31a_1_VAC_HSconv5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/197033
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C31H23MnN7
Calculation type:	Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

2 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:	-1682.30240649	Eh

Spin

S^2

S**2 before annihilation = 8.7543

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.3202	2.0022	-2.3089	3.0729

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-89.2527	-151.2783	-140.7888	-20.7621	-2.0609	-7.2484

Report data

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