GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/II_H_CPstar II_H_Cpstar
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23537
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C19H25NO4Rh
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: -1203.78216141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3788 -6.4644 5.3479 8.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4764 -131.4181 -145.5173 0.9095 3.7025 4.7903

JOB |

Energies

Energy Value Units
SCF Done: -1203.78216141 Eh
Zero-point correction 0.413146 Eh
Thermal correction to Energy 0.440563 Eh
Thermal correction to Enthalpy 0.441507 Eh
Thermal correction to Gibbs Free Energy 0.356319 Eh
Sum of electronic and zero-point Energies -1203.369016 Eh
Sum of electronic and thermal Energies -1203.341599 Eh
Sum of electronic and thermal Enthalpies -1203.340654 Eh
Sum of electronic and thermal Free Energies -1203.425842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3788 -6.4644 5.3479 8.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4764 -131.4181 -145.5173 0.9095 3.7025 4.7903

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