GENERAL INFO

Title: b_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13742
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 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: -1400.49999121 Eh

Spin

S^2

S**2 before annihilation = 0.7801

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3103 -5.8804 -0.5493 7.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0707 -187.6479 -112.2997 1.6381 8.2794 -1.2217

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