GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/III_Me_Cpstar III_Me_Cpstar
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23667
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C20H27NO4Rh
Calculation type: Geometry optimization Minimum
Method(s): wb97xd - 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: -1243.08628152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5943 2.0937 -5.1212 6.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3851 -132.2351 -153.5448 -1.5163 4.1452 5.8279

JOB |

Energies

Energy Value Units
SCF Done: -1243.08628152 Eh
Zero-point correction 0.443185 Eh
Thermal correction to Energy 0.471453 Eh
Thermal correction to Enthalpy 0.472397 Eh
Thermal correction to Gibbs Free Energy 0.386796 Eh
Sum of electronic and zero-point Energies -1242.643097 Eh
Sum of electronic and thermal Energies -1242.614829 Eh
Sum of electronic and thermal Enthalpies -1242.613885 Eh
Sum of electronic and thermal Free Energies -1242.699485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5943 2.0937 -5.1212 6.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3851 -132.2351 -153.5448 -1.5163 4.1452 5.8279

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