GENERAL INFO

Title: TS1_4_b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13730
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 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 2 4 4

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: -1362.22908917 Eh

Spin

S^2

S**2 before annihilation = 4.4052

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2041 -3.1006 0.9365 3.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4532 -162.2846 -106.1166 -1.0555 13.1301 -3.0454

JOB |

Energies

Energy Value Units
SCF Done: -1362.22908917 Eh
Zero-point correction 0.436561 Eh
Thermal correction to Energy 0.459914 Eh
Thermal correction to Enthalpy 0.460859 Eh
Thermal correction to Gibbs Free Energy 0.383429 Eh
Sum of electronic and zero-point Energies -1361.792528 Eh
Sum of electronic and thermal Energies -1361.769175 Eh
Sum of electronic and thermal Enthalpies -1361.768231 Eh
Sum of electronic and thermal Free Energies -1361.845661 Eh

Spin

S^2

S**2 before annihilation = 4.4052

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2041 -3.1006 0.9365 3.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4532 -162.2846 -106.1166 -1.0555 13.1301 -3.0454

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