GENERAL INFO

Title: /side_reactions ts_formation_propanediol
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103265
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C3H2F6O2
Calculation type: Single point Structure
Method(s): - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

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: -864.041521860 Eh
Zero-point correction 0.061617 Eh
Thermal correction to Energy 0.072050 Eh
Thermal correction to Enthalpy 0.072994 Eh
Thermal correction to Gibbs Free Energy 0.024345 Eh
Sum of electronic and zero-point Energies -863.979905 Eh
Sum of electronic and thermal Energies -863.969472 Eh
Sum of electronic and thermal Enthalpies -863.968527 Eh
Sum of electronic and thermal Free Energies -864.017177 Eh

Spin

S^2

S**2 before annihilation = 0.7545

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1543 -6.1841 -2.1337 6.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0465 -42.4815 -49.6857 1.7084 -5.3261 1.0593

Report data Creative Commons License
This HTML file Creative Commons License