GENERAL INFO

Title: /System_S_with_the_silyl_group_ STS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103161
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: -1885.13165997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1335 4.3147 1.2477 18.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.8778 -225.9326 -241.3004 -16.1931 -2.8646 -3.8267

JOB |

Energies

Energy Value Units
SCF Done: -1885.13165997 Eh
Zero-point correction 0.816867 Eh
Thermal correction to Energy 0.863952 Eh
Thermal correction to Enthalpy 0.864896 Eh
Thermal correction to Gibbs Free Energy 0.733276 Eh
Sum of electronic and zero-point Energies -1884.314793 Eh
Sum of electronic and thermal Energies -1884.267708 Eh
Sum of electronic and thermal Enthalpies -1884.266764 Eh
Sum of electronic and thermal Free Energies -1884.398384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1335 4.3147 1.2477 18.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.8779 -225.9326 -241.3004 -16.1932 -2.8646 -3.8267

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