GENERAL INFO

Title: /Epimerization_of_the_3R_S_center EpiI3_CisDD_to_TransDU_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19349
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C22H28ClNO2
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: -1519.15691124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0257 -10.7377 4.0181 11.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7166 -127.3680 -156.0826 -8.8645 -5.0799 -7.9476

JOB |

Energies

Energy Value Units
SCF Done: -1519.15691124 Eh
Zero-point correction 0.461264 Eh
Thermal correction to Energy 0.487126 Eh
Thermal correction to Enthalpy 0.488070 Eh
Thermal correction to Gibbs Free Energy 0.405361 Eh
Sum of electronic and zero-point Energies -1518.695647 Eh
Sum of electronic and thermal Energies -1518.669786 Eh
Sum of electronic and thermal Enthalpies -1518.668841 Eh
Sum of electronic and thermal Free Energies -1518.751551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0257 -10.7377 4.0181 11.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7165 -127.3680 -156.0826 -8.8645 -5.0799 -7.9476

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