GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/IV IV
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23525
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C23H32BrNO2RhSi
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: -1512.52926001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8694 -5.0392 -4.0916 8.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9422 -183.9750 -177.4807 -1.3867 4.6073 9.3565

JOB |

Energies

Energy Value Units
SCF Done: -1512.52926001 Eh
Zero-point correction 0.507744 Eh
Thermal correction to Energy 0.540715 Eh
Thermal correction to Enthalpy 0.541659 Eh
Thermal correction to Gibbs Free Energy 0.444414 Eh
Sum of electronic and zero-point Energies -1512.021516 Eh
Sum of electronic and thermal Energies -1511.988545 Eh
Sum of electronic and thermal Enthalpies -1511.987601 Eh
Sum of electronic and thermal Free Energies -1512.084846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8694 -5.0392 -4.0916 8.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9422 -183.9751 -177.4807 -1.3867 4.6073 9.3564

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