GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/III_H_CPstar III_H_Cpstar
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23513
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: -1203.77840921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2356 1.7466 4.8069 6.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6134 -126.3224 -145.6143 1.9318 7.2093 -5.5118

JOB |

Energies

Energy Value Units
SCF Done: -1203.77840921 Eh
Zero-point correction 0.414243 Eh
Thermal correction to Energy 0.441203 Eh
Thermal correction to Enthalpy 0.442147 Eh
Thermal correction to Gibbs Free Energy 0.358808 Eh
Sum of electronic and zero-point Energies -1203.364166 Eh
Sum of electronic and thermal Energies -1203.337206 Eh
Sum of electronic and thermal Enthalpies -1203.336262 Eh
Sum of electronic and thermal Free Energies -1203.419601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2356 1.7466 4.8069 6.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6134 -126.3224 -145.6143 1.9318 7.2093 -5.5118

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