GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S10 S10
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23610
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C24H33NO4RhSi
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: -1688.47964934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.4506 3.2148 2.8702 17.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4195 -178.8891 -180.7179 -0.8655 -1.8511 -3.7936

JOB |

Energies

Energy Value Units
SCF Done: -1688.47964934 Eh
Zero-point correction 0.532714 Eh
Thermal correction to Energy 0.567416 Eh
Thermal correction to Enthalpy 0.568361 Eh
Thermal correction to Gibbs Free Energy 0.466186 Eh
Sum of electronic and zero-point Energies -1687.946935 Eh
Sum of electronic and thermal Energies -1687.912233 Eh
Sum of electronic and thermal Enthalpies -1687.911289 Eh
Sum of electronic and thermal Free Energies -1688.013463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.4506 3.2148 2.8702 17.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4194 -178.8891 -180.7178 -0.8655 -1.8511 -3.7936

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