GENERAL INFO

Title: /Epimerization_of_the_3R_S_center EpiT4_CisDD_to_TransDU_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19348
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C22H28ClNO2
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: -1519.15190769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4132 -5.1486 7.6703 9.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1838 -151.9104 -145.2849 -14.4284 2.9622 -12.9741

JOB |

Energies

Energy Value Units
SCF Done: -1519.15190769 Eh
Zero-point correction 0.457350 Eh
Thermal correction to Energy 0.482772 Eh
Thermal correction to Enthalpy 0.483716 Eh
Thermal correction to Gibbs Free Energy 0.402361 Eh
Sum of electronic and zero-point Energies -1518.694558 Eh
Sum of electronic and thermal Energies -1518.669136 Eh
Sum of electronic and thermal Enthalpies -1518.668192 Eh
Sum of electronic and thermal Free Energies -1518.749546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4132 -5.1486 7.6703 9.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1839 -151.9104 -145.2849 -14.4284 2.9622 -12.9741

Report data Creative Commons License
This HTML file Creative Commons License