GENERAL INFO

Title: TS1_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13766
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 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: -1362.23116255 Eh
Zero-point correction 0.441439 Eh
Thermal correction to Energy 0.464739 Eh
Thermal correction to Enthalpy 0.465683 Eh
Thermal correction to Gibbs Free Energy 0.388415 Eh
Sum of electronic and zero-point Energies -1361.789724 Eh
Sum of electronic and thermal Energies -1361.766424 Eh
Sum of electronic and thermal Enthalpies -1361.765479 Eh
Sum of electronic and thermal Free Energies -1361.842748 Eh

Spin

S^2

S**2 before annihilation = 1.1359

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.9756 10.5051 0.1897 19.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7822 -75.8145 -102.3203 13.1318 5.7500 -3.2590

JOB |

Energies

Energy Value Units
SCF Done: -1362.23116256 Eh
Zero-point correction 0.441439 Eh
Thermal correction to Energy 0.464739 Eh
Thermal correction to Enthalpy 0.465683 Eh
Thermal correction to Gibbs Free Energy 0.388415 Eh
Sum of electronic and zero-point Energies -1361.789724 Eh
Sum of electronic and thermal Energies -1361.766424 Eh
Sum of electronic and thermal Enthalpies -1361.765479 Eh
Sum of electronic and thermal Free Energies -1361.842748 Eh

Spin

S^2

S**2 before annihilation = 1.1359

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.9756 10.5051 0.1897 19.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7822 -75.8145 -102.3203 13.1318 5.7500 -3.2590

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