GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/III_OMe_Cpstar III_OMe_Cpstar
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23484
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C20H27NO5Rh
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: -1318.26634164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5227 2.0954 -6.8189 7.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6471 -137.5605 -156.3048 -2.1308 9.8680 5.4656

JOB |

Energies

Energy Value Units
SCF Done: -1318.26634164 Eh
Zero-point correction 0.446431 Eh
Thermal correction to Energy 0.476462 Eh
Thermal correction to Enthalpy 0.477406 Eh
Thermal correction to Gibbs Free Energy 0.386635 Eh
Sum of electronic and zero-point Energies -1317.819911 Eh
Sum of electronic and thermal Energies -1317.789880 Eh
Sum of electronic and thermal Enthalpies -1317.788936 Eh
Sum of electronic and thermal Free Energies -1317.879707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5227 2.0954 -6.8188 7.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6472 -137.5606 -156.3048 -2.1308 9.8680 5.4656

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