GENERAL INFO

Title: TS2_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13756
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: -1362.21427230 Eh
Zero-point correction 0.437137 Eh
Thermal correction to Energy 0.461515 Eh
Thermal correction to Enthalpy 0.462459 Eh
Thermal correction to Gibbs Free Energy 0.383398 Eh
Sum of electronic and zero-point Energies -1361.777135 Eh
Sum of electronic and thermal Energies -1361.752757 Eh
Sum of electronic and thermal Enthalpies -1361.751813 Eh
Sum of electronic and thermal Free Energies -1361.830874 Eh

Spin

S^2

S**2 before annihilation = 1.6697

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5249 0.9746 -0.3650 12.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2341 -86.9462 -101.9088 -3.4453 0.2958 -3.3534

JOB |

Energies

Energy Value Units
SCF Done: -1362.21427230 Eh
Zero-point correction 0.437137 Eh
Thermal correction to Energy 0.461515 Eh
Thermal correction to Enthalpy 0.462459 Eh
Thermal correction to Gibbs Free Energy 0.383398 Eh
Sum of electronic and zero-point Energies -1361.777135 Eh
Sum of electronic and thermal Energies -1361.752757 Eh
Sum of electronic and thermal Enthalpies -1361.751813 Eh
Sum of electronic and thermal Free Energies -1361.830874 Eh

Spin

S^2

S**2 before annihilation = 1.6697

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5249 0.9746 -0.3650 12.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2341 -86.9462 -101.9088 -3.4453 0.2958 -3.3534

Report data Creative Commons License
This HTML file Creative Commons License