GENERAL INFO

Title: 7_1-m06l
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C22H24FeN6
Calculation type: Geometry optimization Minimum
Method(s): RM06L - Grimme-D3

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

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: -1304.54724558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2139 7.8240 3.6527 9.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4047 -102.3837 -109.9950 0.7272 3.2100 6.2485

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