GENERAL INFO

Title: 6_2_b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13722
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 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: -1247.80255747 Eh

Spin

S^2

S**2 before annihilation = 0.7721

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6658 1.5699 0.3873 1.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2425 -137.4335 -99.0848 -4.6757 9.6134 -4.8377

JOB |

Energies

Energy Value Units
SCF Done: -1247.80255747 Eh
Zero-point correction 0.404807 Eh
Thermal correction to Energy 0.426470 Eh
Thermal correction to Enthalpy 0.427414 Eh
Thermal correction to Gibbs Free Energy 0.355341 Eh
Sum of electronic and zero-point Energies -1247.397751 Eh
Sum of electronic and thermal Energies -1247.376087 Eh
Sum of electronic and thermal Enthalpies -1247.375143 Eh
Sum of electronic and thermal Free Energies -1247.447217 Eh

Spin

S^2

S**2 before annihilation = 0.7721

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6658 1.5699 0.3873 1.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2425 -137.4335 -99.0848 -4.6757 9.6134 -4.8377

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