GENERAL INFO

Title: /model TSA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271393
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C18H30O3Si
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: -1218.73300619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3382 0.0337 0.5602 7.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7796 -140.8514 -143.8264 4.1993 -2.0881 -1.4097

JOB |

Energies

Energy Value Units
SCF Done: -1218.73300619 Eh
Zero-point correction 0.451398 Eh
Thermal correction to Energy 0.475718 Eh
Thermal correction to Enthalpy 0.476662 Eh
Thermal correction to Gibbs Free Energy 0.400672 Eh
Sum of electronic and zero-point Energies -1218.281608 Eh
Sum of electronic and thermal Energies -1218.257288 Eh
Sum of electronic and thermal Enthalpies -1218.256344 Eh
Sum of electronic and thermal Free Energies -1218.332334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3382 0.0337 0.5603 7.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7796 -140.8515 -143.8265 4.1993 -2.0881 -1.4097

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