GENERAL INFO

Title: TS2-RL1-R-uncat
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26157
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: -1056.61418431 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6057 -9.8934 1.1318 9.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5532 -166.1231 -140.0182 -16.0230 8.3298 23.3329

JOB |

Energies

Energy Value Units
SCF Done: -1056.61418431 Eh
Zero-point correction 0.400627 Eh
Thermal correction to Energy 0.422295 Eh
Thermal correction to Enthalpy 0.423239 Eh
Thermal correction to Gibbs Free Energy 0.347615 Eh
Sum of electronic and zero-point Energies -1056.213557 Eh
Sum of electronic and thermal Energies -1056.191890 Eh
Sum of electronic and thermal Enthalpies -1056.190945 Eh
Sum of electronic and thermal Free Energies -1056.266569 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6057 -9.8934 1.1318 9.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5532 -166.1230 -140.0181 -16.0230 8.3298 23.3330

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