GENERAL INFO

Title: /Epimerization_of_the_3R_S_center EpiT2_CisDD_to_TransDU_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19338
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C28H32BrNO2
Calculation type: Geometry optimization TS
Method(s): RM062X - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -3863.79955786 Eh
Zero-point correction 0.543203 Eh
Thermal correction to Energy 0.572961 Eh
Thermal correction to Enthalpy 0.573905 Eh
Thermal correction to Gibbs Free Energy 0.481764 Eh
Sum of electronic and zero-point Energies -3863.256355 Eh
Sum of electronic and thermal Energies -3863.226597 Eh
Sum of electronic and thermal Enthalpies -3863.225653 Eh
Sum of electronic and thermal Free Energies -3863.317794 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3921 9.3136 1.2963 9.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6195 -168.5484 -196.1093 -7.1241 -5.9736 -0.4389

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