GENERAL INFO

Title: /System_S_with_the_silyl_group_ STS3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103163
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C28H55BILiO6Si
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3(BJ)
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 UFF
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1885.11334655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.9195 2.3533 -0.3073 18.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4970 -235.4926 -243.5879 -15.7306 -3.8005 0.4839

JOB |

Energies

Energy Value Units
SCF Done: -1885.11334655 Eh
Zero-point correction 0.816183 Eh
Thermal correction to Energy 0.863046 Eh
Thermal correction to Enthalpy 0.863990 Eh
Thermal correction to Gibbs Free Energy 0.733633 Eh
Sum of electronic and zero-point Energies -1884.297163 Eh
Sum of electronic and thermal Energies -1884.250301 Eh
Sum of electronic and thermal Enthalpies -1884.249357 Eh
Sum of electronic and thermal Free Energies -1884.379713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.9195 2.3533 -0.3073 18.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4970 -235.4926 -243.5880 -15.7306 -3.8005 0.4839

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