GENERAL INFO

Title: TS2-SL1-S-uncat
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C22H23NO2
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -1056.61420819 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1901 6.4803 9.4232 11.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6310 -139.2407 -151.8038 -13.7862 -23.7525 -11.5338

JOB |

Energies

Energy Value Units
SCF Done: -1056.61420819 Eh
Zero-point correction 0.400354 Eh
Thermal correction to Energy 0.422031 Eh
Thermal correction to Enthalpy 0.422976 Eh
Thermal correction to Gibbs Free Energy 0.346787 Eh
Sum of electronic and zero-point Energies -1056.213854 Eh
Sum of electronic and thermal Energies -1056.192177 Eh
Sum of electronic and thermal Enthalpies -1056.191233 Eh
Sum of electronic and thermal Free Energies -1056.267422 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1901 6.4803 9.4232 11.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6310 -139.2407 -151.8038 -13.7862 -23.7525 -11.5337

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