GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TSS24_S25 TSS24-S25
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23544
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C23H32INO2RhSi
Calculation type: Geometry optimization TS
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: -1510.72717282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8143 -3.7891 -5.9342 9.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5275 -181.8841 -190.0273 -1.7583 -1.1305 8.5654

JOB |

Energies

Energy Value Units
SCF Done: -1510.72717282 Eh
Zero-point correction 0.506563 Eh
Thermal correction to Energy 0.538805 Eh
Thermal correction to Enthalpy 0.539750 Eh
Thermal correction to Gibbs Free Energy 0.444332 Eh
Sum of electronic and zero-point Energies -1510.220609 Eh
Sum of electronic and thermal Energies -1510.188367 Eh
Sum of electronic and thermal Enthalpies -1510.187423 Eh
Sum of electronic and thermal Free Energies -1510.282840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8143 -3.7891 -5.9342 9.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5275 -181.8841 -190.0273 -1.7583 -1.1305 8.5654

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