GENERAL INFO

Title: 5_6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 20 H 22 Fe 1 N 5 O 1
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 6

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: -1247.70435367 Eh

Spin

S^2

S**2 before annihilation = 8.8166

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8256 8.5351 1.0394 18.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9007 -72.0832 -94.5910 8.5222 14.8938 4.6740

JOB |

Energies

Energy Value Units
SCF Done: -1247.70435367 Eh
Zero-point correction 0.403552 Eh
Thermal correction to Energy 0.425982 Eh
Thermal correction to Enthalpy 0.426926 Eh
Thermal correction to Gibbs Free Energy 0.350065 Eh
Sum of electronic and zero-point Energies -1247.300802 Eh
Sum of electronic and thermal Energies -1247.278371 Eh
Sum of electronic and thermal Enthalpies -1247.277427 Eh
Sum of electronic and thermal Free Energies -1247.354288 Eh

Spin

S^2

S**2 before annihilation = 8.8166

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8256 8.5351 1.0394 18.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9007 -72.0832 -94.5910 8.5222 14.8938 4.6740

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