GENERAL INFO

Title: b_4-m06l
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C22H24FeN5O2
Calculation type: Geometry optimization Minimum
Method(s): UM06L

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 4

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: -1400.21823216 Eh

Spin

S^2

S**2 before annihilation = 3.8290

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4236 -5.0088 0.7304 6.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1235 -186.4191 -106.8969 -2.5681 11.5942 5.5666

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