GENERAL INFO

Title: b_2-OPBE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13676
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: -1400.03266679 Eh

Spin

S^2

S**2 before annihilation = 0.7722

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6290 -4.0293 -1.4389 6.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3058 -177.5465 -109.4059 1.7344 7.5575 -3.3915

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