GENERAL INFO

Title: /model TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271390
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: -1218.75865878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8244 4.4239 -0.3378 7.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0644 -131.1624 -143.5844 1.2053 -1.1400 1.4421

JOB |

Energies

Energy Value Units
SCF Done: -1218.75865878 Eh
Zero-point correction 0.450643 Eh
Thermal correction to Energy 0.476091 Eh
Thermal correction to Enthalpy 0.477035 Eh
Thermal correction to Gibbs Free Energy 0.396213 Eh
Sum of electronic and zero-point Energies -1218.308016 Eh
Sum of electronic and thermal Energies -1218.282568 Eh
Sum of electronic and thermal Enthalpies -1218.281624 Eh
Sum of electronic and thermal Free Energies -1218.362446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8244 4.4239 -0.3378 7.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0644 -131.1624 -143.5844 1.2054 -1.1400 1.4421

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