GENERAL INFO

Title: /Epimerization_of_the_3R_S_center EpiI3_CisDD_to_TransDU_4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19328
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C23H31NO2
Calculation type: Geometry optimization Minimum
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: -1098.96905642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1144 -6.5902 7.2750 11.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9525 -138.9957 -139.0653 -11.8127 12.1281 -16.2500

JOB |

Energies

Energy Value Units
SCF Done: -1098.96905642 Eh
Zero-point correction 0.497912 Eh
Thermal correction to Energy 0.524345 Eh
Thermal correction to Enthalpy 0.525290 Eh
Thermal correction to Gibbs Free Energy 0.440840 Eh
Sum of electronic and zero-point Energies -1098.471145 Eh
Sum of electronic and thermal Energies -1098.444711 Eh
Sum of electronic and thermal Enthalpies -1098.443767 Eh
Sum of electronic and thermal Free Energies -1098.528216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1144 -6.5902 7.2750 11.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9524 -138.9957 -139.0653 -11.8127 12.1281 -16.2501

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