GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/KIE_110/I_Cp_star_110 I_Cp_star_110
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23687
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C23H39BrO2RhSi
Calculation type: Geometry optimization Minimum
Method(s): wb97xd - Grimme-D2
Temperature 383.150 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: -1462.21289103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2828 -3.6245 -2.6721 9.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2522 -178.2819 -174.5133 5.7231 5.5803 -1.4545

JOB |

Energies

Energy Value Units
SCF Done: -1462.21289103 Eh
Zero-point correction 0.577350 Eh
Thermal correction to Energy 0.635001 Eh
Thermal correction to Enthalpy 0.636215 Eh
Thermal correction to Gibbs Free Energy 0.478754 Eh
Sum of electronic and zero-point Energies -1461.635541 Eh
Sum of electronic and thermal Energies -1461.577890 Eh
Sum of electronic and thermal Enthalpies -1461.576676 Eh
Sum of electronic and thermal Free Energies -1461.734137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2828 -3.6245 -2.6721 9.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2523 -178.2819 -174.5133 5.7230 5.5803 -1.4545

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