GENERAL INFO

Title: ts-ch3oTf-rhcomplex_ch2cl2_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66980
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C15H25BF5N4O5RhS
Calculation type: Geometry optimization TS
Method(s): RB3LYP - 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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2215.29678044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6810 -2.4596 -18.3033 18.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.1656 -172.0928 -220.4004 -37.8311 -26.8281 -6.5924

JOB |

Energies

Energy Value Units
SCF Done: -2215.29678044 Eh
Zero-point correction 0.426851 Eh
Thermal correction to Energy 0.462099 Eh
Thermal correction to Enthalpy 0.463043 Eh
Thermal correction to Gibbs Free Energy 0.356083 Eh
Sum of electronic and zero-point Energies -2214.869929 Eh
Sum of electronic and thermal Energies -2214.834681 Eh
Sum of electronic and thermal Enthalpies -2214.833737 Eh
Sum of electronic and thermal Free Energies -2214.940698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6810 -2.4596 -18.3034 18.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.1656 -172.0928 -220.4004 -37.8311 -26.8281 -6.5924

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