GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TS_F_Cpstar_II_III TS_F_Cpstar_II_III
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23496
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C19H24FNO4Rh
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: -1302.95337695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0394 -7.9458 -1.9582 9.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5176 -143.1377 -142.8457 -0.0100 -0.3598 -3.0362

JOB |

Energies

Energy Value Units
SCF Done: -1302.95337695 Eh
Zero-point correction 0.399854 Eh
Thermal correction to Energy 0.427797 Eh
Thermal correction to Enthalpy 0.428742 Eh
Thermal correction to Gibbs Free Energy 0.342850 Eh
Sum of electronic and zero-point Energies -1302.553523 Eh
Sum of electronic and thermal Energies -1302.525579 Eh
Sum of electronic and thermal Enthalpies -1302.524635 Eh
Sum of electronic and thermal Free Energies -1302.610527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0394 -7.9458 -1.9582 9.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5176 -143.1377 -142.8457 -0.0100 -0.3597 -3.0362

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