GENERAL INFO

Title: TS2_6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 21 H 24 Fe 1 N 5 O 2
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 298.150 K
Pressure 1.00000 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: -1362.20918379 Eh
Zero-point correction 0.433557 Eh
Thermal correction to Energy 0.458222 Eh
Thermal correction to Enthalpy 0.459166 Eh
Thermal correction to Gibbs Free Energy 0.378187 Eh
Sum of electronic and zero-point Energies -1361.775626 Eh
Sum of electronic and thermal Energies -1361.750962 Eh
Sum of electronic and thermal Enthalpies -1361.750018 Eh
Sum of electronic and thermal Free Energies -1361.830997 Eh

Spin

S^2

S**2 before annihilation = 8.8335

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3272 0.0887 -1.8060 12.4591

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4411 -87.8173 -101.6057 -3.9311 5.0212 0.7074

JOB |

Energies

Energy Value Units
SCF Done: -1362.20918379 Eh
Zero-point correction 0.433557 Eh
Thermal correction to Energy 0.458222 Eh
Thermal correction to Enthalpy 0.459166 Eh
Thermal correction to Gibbs Free Energy 0.378187 Eh
Sum of electronic and zero-point Energies -1361.775626 Eh
Sum of electronic and thermal Energies -1361.750962 Eh
Sum of electronic and thermal Enthalpies -1361.750018 Eh
Sum of electronic and thermal Free Energies -1361.830997 Eh

Spin

S^2

S**2 before annihilation = 8.8335

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3272 0.0887 -1.8060 12.4591

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4411 -87.8173 -101.6057 -3.9311 5.0212 0.7074

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