GENERAL INFO

Title: /side_reactions ts_water_protonation
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103257
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H14NO2
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -632.237964059 Eh
Zero-point correction 0.227905 Eh
Thermal correction to Energy 0.241241 Eh
Thermal correction to Enthalpy 0.242186 Eh
Thermal correction to Gibbs Free Energy 0.187987 Eh
Sum of electronic and zero-point Energies -632.010059 Eh
Sum of electronic and thermal Energies -631.996723 Eh
Sum of electronic and thermal Enthalpies -631.995779 Eh
Sum of electronic and thermal Free Energies -632.049977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3376 -6.0122 4.0950 7.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1277 -55.6579 -70.1782 -14.5246 10.1131 0.4638

Report data Creative Commons License
This HTML file Creative Commons License