//tpssh_molsimps Mn_31a_10//tpssh_molsimps/Mn_31a_10 OH//tpssh_molsimps/Mn_31a_10/OH HS Mn_31a_10_OH_HS-cartesian

GENERAL INFO

Title:	//tpssh_molsimps Mn_31a_10//tpssh_molsimps/Mn_31a_10 OH//tpssh_molsimps/Mn_31a_10/OH HS Mn_31a_10_OH_HS-cartesian
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/197146
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C31H23MnN4O3
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:	-1744.03658306	Eh

Spin

S^2

S**2 before annihilation = 6.0797

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.1171	11.5275	-9.1978	14.8984

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-133.5658	-226.2452	-218.7678	-9.9085	14.9786	9.8271

Report data

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