GENERAL INFO

Title: T1_TS_PT
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1769
Program: Gaussian 16 ES64L-G16RevA.03
Author: Borowski, Tomasz
Formula: C 19 H 13 N 1 O 2
Calculation type: Single point TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -937.032383120 Eh
Zero-point correction 0.269051 Eh
Thermal correction to Energy 0.284824 Eh
Thermal correction to Enthalpy 0.285768 Eh
Thermal correction to Gibbs Free Energy 0.224263 Eh
Sum of electronic and zero-point Energies -936.763333 Eh
Sum of electronic and thermal Energies -936.747560 Eh
Sum of electronic and thermal Enthalpies -936.746615 Eh
Sum of electronic and thermal Free Energies -936.808120 Eh

Spin

S^2

S**2 before annihilation = 2.0388

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5953 6.7737 1.6344 6.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5955 -346.2223 -115.7347 210.7222 56.2473 7.4627

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