GENERAL INFO

Title: a_2-OPBE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C22H24FeN5O2
Calculation type: Geometry optimization Minimum
Method(s): UOPBE

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: -1400.02687052 Eh

Spin

S^2

S**2 before annihilation = 0.7757

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.4861 9.2464 0.8672 22.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2075 -85.0576 -107.0126 12.1438 -0.5449 -6.3468

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