GENERAL INFO

Title: TS1-B-uncat
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26159
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C14H15NO
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: -671.973765831 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9885 -5.7708 -2.8766 10.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-524.6582 -252.9761 -116.0187 -274.6261 -126.1557 -77.2263

JOB |

Energies

Energy Value Units
SCF Done: -671.973765831 Eh
Zero-point correction 0.257149 Eh
Thermal correction to Energy 0.270845 Eh
Thermal correction to Enthalpy 0.271789 Eh
Thermal correction to Gibbs Free Energy 0.214708 Eh
Sum of electronic and zero-point Energies -671.716617 Eh
Sum of electronic and thermal Energies -671.702921 Eh
Sum of electronic and thermal Enthalpies -671.701977 Eh
Sum of electronic and thermal Free Energies -671.759058 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9885 -5.7708 -2.8766 10.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-524.6582 -252.9760 -116.0187 -274.6260 -126.1558 -77.2263

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