GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/III_F_Cpstar III_F_Cpstar
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23521
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C19H24FNO4Rh
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: -1302.98124593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3896 2.3279 -4.3587 8.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1603 -129.3251 -149.2866 -1.8169 -0.8626 6.4878

JOB |

Energies

Energy Value Units
SCF Done: -1302.98124593 Eh
Zero-point correction 0.406649 Eh
Thermal correction to Energy 0.434344 Eh
Thermal correction to Enthalpy 0.435288 Eh
Thermal correction to Gibbs Free Energy 0.350350 Eh
Sum of electronic and zero-point Energies -1302.574597 Eh
Sum of electronic and thermal Energies -1302.546902 Eh
Sum of electronic and thermal Enthalpies -1302.545958 Eh
Sum of electronic and thermal Free Energies -1302.630896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3896 2.3279 -4.3587 8.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1603 -129.3251 -149.2866 -1.8169 -0.8626 6.4878

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