GENERAL INFO

Title: 2_2-OPBE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C21H24FeN5O2
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: -1361.82385700 Eh

Spin

S^2

S**2 before annihilation = 0.7643

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8406 8.9898 -1.2542 18.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3258 -82.5282 -102.8024 10.1588 4.9695 -6.0323

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