GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/II_F_Cpstar II_F_Cpstar
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23543
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: -1302.98609836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0076 -2.8556 1.9718 5.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3078 -134.4534 -150.2339 15.6335 4.3754 0.1204

JOB |

Energies

Energy Value Units
SCF Done: -1302.98609836 Eh
Zero-point correction 0.405426 Eh
Thermal correction to Energy 0.433786 Eh
Thermal correction to Enthalpy 0.434730 Eh
Thermal correction to Gibbs Free Energy 0.346388 Eh
Sum of electronic and zero-point Energies -1302.580672 Eh
Sum of electronic and thermal Energies -1302.552313 Eh
Sum of electronic and thermal Enthalpies -1302.551368 Eh
Sum of electronic and thermal Free Energies -1302.639710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0076 -2.8556 1.9718 5.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3078 -134.4534 -150.2339 15.6335 4.3754 0.1204

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