//tpssh_molsimps Ni_31a_25//tpssh_molsimps/Ni_31a_25 OH//tpssh_molsimps/Ni_31a_25/OH LS Ni_31a_25_OH_LS-cartesian

GENERAL INFO

Title:	//tpssh_molsimps Ni_31a_25//tpssh_molsimps/Ni_31a_25 OH//tpssh_molsimps/Ni_31a_25/OH LS Ni_31a_25_OH_LS-cartesian
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/197193
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C23H16N5NiO5
Calculation type:	Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

0 2

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:	-1705.40888951	Eh

Spin

S^2

S**2 before annihilation = 0.8073

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.4815	20.1284	2.9770	20.4012

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-81.1707	-159.2496	-259.4787	-7.4994	1.9724	9.4236

Report data

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