GENERAL INFO

Title: /enone TS1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271400
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
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: -1826.95282260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6230 2.7078 1.2680 3.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.6744 -183.0674 -196.2627 -16.7550 -8.5366 13.4583

JOB |

Energies

Energy Value Units
SCF Done: -1826.95282260 Eh
Zero-point correction 0.576872 Eh
Thermal correction to Energy 0.614391 Eh
Thermal correction to Enthalpy 0.615335 Eh
Thermal correction to Gibbs Free Energy 0.506051 Eh
Sum of electronic and zero-point Energies -1826.375951 Eh
Sum of electronic and thermal Energies -1826.338432 Eh
Sum of electronic and thermal Enthalpies -1826.337488 Eh
Sum of electronic and thermal Free Energies -1826.446772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6231 2.7078 1.2680 3.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.6744 -183.0674 -196.2627 -16.7550 -8.5366 13.4583

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