GENERAL INFO

Title: a_6_
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 22 H 24 Fe 1 N 5 O 2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 6

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: -1400.49431067 Eh

Spin

S^2

S**2 before annihilation = 8.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.6010 10.6042 4.1114 22.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3775 -83.5868 -114.3041 10.9188 -1.1461 -3.6278

Report data Creative Commons License
This HTML file Creative Commons License