GENERAL INFO

Title: TS_C4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1754
Program: Gaussian 16 ES64L-G16RevA.03
Author: Borowski, Tomasz
Formula: C 19 H 13 N 1 O 4
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 1

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: -1087.39754686 Eh
Zero-point correction 0.278530 Eh
Thermal correction to Energy 0.297360 Eh
Thermal correction to Enthalpy 0.298305 Eh
Thermal correction to Gibbs Free Energy 0.230988 Eh
Sum of electronic and zero-point Energies -1087.119017 Eh
Sum of electronic and thermal Energies -1087.100186 Eh
Sum of electronic and thermal Enthalpies -1087.099242 Eh
Sum of electronic and thermal Free Energies -1087.166559 Eh

Spin

S^2

S**2 before annihilation = 1.4567

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0595 5.6107 -2.2191 7.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.6645 -305.7791 -173.9942 255.7670 -93.8166 72.7074

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