GENERAL INFO

Title: /System_S_with_the_silyl_group_ Sg
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103164
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C28H55BILiO6Si
Calculation type: Geometry optimization Minimum
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: -1885.17666895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6924 -3.5649 0.9439 8.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.5814 -231.8735 -238.2539 -4.1643 9.8355 -0.6269

JOB |

Energies

Energy Value Units
SCF Done: -1885.17666895 Eh
Zero-point correction 0.817787 Eh
Thermal correction to Energy 0.865587 Eh
Thermal correction to Enthalpy 0.866531 Eh
Thermal correction to Gibbs Free Energy 0.732735 Eh
Sum of electronic and zero-point Energies -1884.358881 Eh
Sum of electronic and thermal Energies -1884.311082 Eh
Sum of electronic and thermal Enthalpies -1884.310138 Eh
Sum of electronic and thermal Free Energies -1884.443934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6924 -3.5648 0.9439 8.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.5814 -231.8735 -238.2539 -4.1644 9.8355 -0.6269

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