GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/II_CF3_Cpstar II_CF3_Cpstar
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23463
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C20H24F3NO4Rh
Calculation type: Geometry optimization Minimum
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: -1540.72597331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0193 -5.4149 -3.5013 8.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4669 -150.5432 -161.8226 -14.7066 -5.1637 -9.8336

JOB |

Energies

Energy Value Units
SCF Done: -1540.72597331 Eh
Zero-point correction 0.418653 Eh
Thermal correction to Energy 0.449409 Eh
Thermal correction to Enthalpy 0.450353 Eh
Thermal correction to Gibbs Free Energy 0.357971 Eh
Sum of electronic and zero-point Energies -1540.307321 Eh
Sum of electronic and thermal Energies -1540.276565 Eh
Sum of electronic and thermal Enthalpies -1540.275620 Eh
Sum of electronic and thermal Free Energies -1540.368002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0193 -5.4149 -3.5013 8.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4669 -150.5432 -161.8226 -14.7066 -5.1637 -9.8336

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