GENERAL INFO

Title: Fig8TS2k_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478939
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C24H36O8Si
Calculation type: Geometry optimization TS
Method(s): RM062X - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1826.94538665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4996 2.8479 -0.7378 3.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2730 -174.5760 -210.2426 -6.4562 13.2735 -4.0929

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Energies

Energy Value Units
SCF Done: -1826.94538665 Eh
Zero-point correction 0.576699 Eh
Thermal correction to Energy 0.613866 Eh
Thermal correction to Enthalpy 0.614811 Eh
Thermal correction to Gibbs Free Energy 0.507616 Eh
Sum of electronic and zero-point Energies -1826.368687 Eh
Sum of electronic and thermal Energies -1826.331520 Eh
Sum of electronic and thermal Enthalpies -1826.330576 Eh
Sum of electronic and thermal Free Energies -1826.437771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4996 2.8479 -0.7378 3.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2730 -174.5760 -210.2426 -6.4562 13.2735 -4.0929

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