GENERAL INFO

Title: 7_5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 22 H 24 Fe 1 N 6
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 5

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: -1304.77413079 Eh

Spin

S^2

S**2 before annihilation = 6.0292

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9120 8.0549 5.4874 9.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8396 -106.1991 -98.9010 -4.7858 -3.8156 9.5663

JOB |

Energies

Energy Value Units
SCF Done: -1304.77413079 Eh
Zero-point correction 0.433738 Eh
Thermal correction to Energy 0.459560 Eh
Thermal correction to Enthalpy 0.460504 Eh
Thermal correction to Gibbs Free Energy 0.375341 Eh
Sum of electronic and zero-point Energies -1304.340393 Eh
Sum of electronic and thermal Energies -1304.314571 Eh
Sum of electronic and thermal Enthalpies -1304.313627 Eh
Sum of electronic and thermal Free Energies -1304.398790 Eh

Spin

S^2

S**2 before annihilation = 6.0292

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9120 8.0549 5.4874 9.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8396 -106.1991 -98.9010 -4.7858 -3.8156 9.5663

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