GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TSS26_VII TSS26-VII
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23482
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C25H35INO4RhSiAg
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: -1885.00369202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3859 6.9081 -7.2678 11.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4146 -214.0888 -227.7055 7.4374 -16.1184 -7.5285

JOB |

Energies

Energy Value Units
SCF Done: -1885.00369202 Eh
Zero-point correction 0.560736 Eh
Thermal correction to Energy 0.600429 Eh
Thermal correction to Enthalpy 0.601373 Eh
Thermal correction to Gibbs Free Energy 0.489017 Eh
Sum of electronic and zero-point Energies -1884.442956 Eh
Sum of electronic and thermal Energies -1884.403263 Eh
Sum of electronic and thermal Enthalpies -1884.402319 Eh
Sum of electronic and thermal Free Energies -1884.514675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3859 6.9081 -7.2678 11.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4146 -214.0888 -227.7055 7.4374 -16.1184 -7.5285

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