GENERAL INFO

Title: /Epimerization_of_the_3R_S_center EpiT1_CisDD_to_TransDU_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19340
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: -3863.79832885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2049 4.1424 7.0326 8.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.3149 -188.9524 -203.9389 1.3825 -1.8854 0.6833

JOB |

Energies

Energy Value Units
SCF Done: -3863.79832885 Eh
Zero-point correction 0.538647 Eh
Thermal correction to Energy 0.568720 Eh
Thermal correction to Enthalpy 0.569664 Eh
Thermal correction to Gibbs Free Energy 0.476551 Eh
Sum of electronic and zero-point Energies -3863.259682 Eh
Sum of electronic and thermal Energies -3863.229609 Eh
Sum of electronic and thermal Enthalpies -3863.228665 Eh
Sum of electronic and thermal Free Energies -3863.321778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2048 4.1424 7.0326 8.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.3147 -188.9524 -203.9389 1.3825 -1.8855 0.6833

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