GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TS_CF3_Cpstar_II_III TS_CF3_Cpstar_II_III
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23508
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C20H24F3NO4Rh
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -1540.69260690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1916 -7.9792 -1.5799 10.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1164 -159.6387 -156.7596 -7.2702 -3.3375 -4.2427

JOB |

Energies

Energy Value Units
SCF Done: -1540.69260690 Eh
Zero-point correction 0.413595 Eh
Thermal correction to Energy 0.443797 Eh
Thermal correction to Enthalpy 0.444741 Eh
Thermal correction to Gibbs Free Energy 0.352862 Eh
Sum of electronic and zero-point Energies -1540.279012 Eh
Sum of electronic and thermal Energies -1540.248810 Eh
Sum of electronic and thermal Enthalpies -1540.247866 Eh
Sum of electronic and thermal Free Energies -1540.339745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1915 -7.9792 -1.5799 10.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1164 -159.6387 -156.7596 -7.2702 -3.3375 -4.2426

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