GENERAL INFO

Title: /System_S_with_the_silyl_group_ STS1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103156
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C31H64BILiNO5Si
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: -1984.35550441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8978 -5.3241 -4.5915 18.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.7841 -266.7111 -272.8873 -5.4408 0.2019 14.7684

JOB |

Energies

Energy Value Units
SCF Done: -1984.35550441 Eh
Zero-point correction 0.930108 Eh
Thermal correction to Energy 0.983022 Eh
Thermal correction to Enthalpy 0.983966 Eh
Thermal correction to Gibbs Free Energy 0.841385 Eh
Sum of electronic and zero-point Energies -1983.425396 Eh
Sum of electronic and thermal Energies -1983.372482 Eh
Sum of electronic and thermal Enthalpies -1983.371538 Eh
Sum of electronic and thermal Free Energies -1983.514120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8978 -5.3241 -4.5915 18.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.7843 -266.7111 -272.8873 -5.4408 0.2019 14.7684

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