GENERAL INFO

Title: S1_TS_PT
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1772
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): RwB97XD TD-FC - 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: -937.085460250 Eh
Zero-point correction 0.269118 Eh
Thermal correction to Energy 0.284857 Eh
Thermal correction to Enthalpy 0.285801 Eh
Thermal correction to Gibbs Free Energy 0.225534 Eh
Sum of electronic and zero-point Energies -936.726896 Eh
Sum of electronic and thermal Energies -936.711158 Eh
Sum of electronic and thermal Enthalpies -936.710214 Eh
Sum of electronic and thermal Free Energies -936.770481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6645 7.1357 2.0340 8.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.8265 -356.3497 -111.7296 299.8527 46.9899 2.7075

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