1_2-m06l

GENERAL INFO

Title:	1_2-m06l
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13697
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	Fernández, Víctor
Formula:	C21H24FeN5
Calculation type:	Geometry optimization Minimum
Method(s):	UM06L - Grimme-D3

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

2 2

Polarizable Continuum Model (PCM)


Model:	PCM (using non-symmetric T matrix)
Atomic radii	SMD-Coulomb.
Solvent	Acetonitrile
	Eps= 35.688000
	Eps(inf)= 1.806874

JOB |

Energies

Energy	Value	Units
SCF Done:	-1211.62846369	Eh

Spin

S^2

S**2 before annihilation = 0.7805

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
11.0092	9.5320	-0.0210	14.5623

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-112.8183	-80.9850	-104.7084	4.3146	2.7746	-5.4409

Report data

Creative Commons License

This HTML file

Creative Commons License