GENERAL INFO

Title: /Epimerization_of_the_3R_S_center EpiT2_CisDD_to_TransDU_4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19331
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C23H31NO2
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: -1098.97091643 Eh
Zero-point correction 0.498719 Eh
Thermal correction to Energy 0.524290 Eh
Thermal correction to Enthalpy 0.525235 Eh
Thermal correction to Gibbs Free Energy 0.443624 Eh
Sum of electronic and zero-point Energies -1098.472198 Eh
Sum of electronic and thermal Energies -1098.446626 Eh
Sum of electronic and thermal Enthalpies -1098.445682 Eh
Sum of electronic and thermal Free Energies -1098.527293 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1417 10.1965 2.2577 11.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7750 -120.4652 -154.7458 4.4530 2.5339 3.3610

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