GENERAL INFO

Title: /System_S_with_the_silyl_group_ Sd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103152
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C22H45BILiO5Si
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: -1575.17849137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1834 -11.2461 0.7685 12.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3698 -208.3333 -203.5229 -0.5022 -0.2890 -0.4675

JOB |

Energies

Energy Value Units
SCF Done: -1575.17849137 Eh
Zero-point correction 0.661806 Eh
Thermal correction to Energy 0.702324 Eh
Thermal correction to Enthalpy 0.703268 Eh
Thermal correction to Gibbs Free Energy 0.585677 Eh
Sum of electronic and zero-point Energies -1574.516685 Eh
Sum of electronic and thermal Energies -1574.476167 Eh
Sum of electronic and thermal Enthalpies -1574.475223 Eh
Sum of electronic and thermal Free Energies -1574.592814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1834 -11.2462 0.7685 12.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3699 -208.3334 -203.5230 -0.5022 -0.2890 -0.4675

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