//tpssh_molsimps Mn_3a1_5_//tpssh_molsimps/Mn_3a1_5_ VAC//tpssh_molsimps/Mn_3a1_5_/VAC HS//tpssh_molsimps/Mn_3a1_5_/VAC/HS forw Mn_3a1_5_VAC_HS-f_3e-1

GENERAL INFO

Title:	//tpssh_molsimps Mn_3a1_5_//tpssh_molsimps/Mn_3a1_5_ VAC//tpssh_molsimps/Mn_3a1_5_/VAC HS//tpssh_molsimps/Mn_3a1_5_/VAC/HS forw Mn_3a1_5_VAC_HS-f_3e-1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/197132
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C29H23MnN5
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:	-1496.62497138	Eh

Spin

S^2

S**2 before annihilation = 8.7548

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.7775	0.3278	-1.2364	4.9458

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-107.2905	-123.4982	-135.3065	4.1233	-13.6730	3.8053

Report data

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