GENERAL INFO

Title: /System_S_with_the_silyl_group_ Sh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103165
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C16H31BO3Si
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: -1168.61893614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3790 -1.1072 2.8154 3.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6978 -131.2816 -144.5605 -0.1454 1.0246 0.6443

JOB |

Energies

Energy Value Units
SCF Done: -1168.61893614 Eh
Zero-point correction 0.455600 Eh
Thermal correction to Energy 0.480642 Eh
Thermal correction to Enthalpy 0.481586 Eh
Thermal correction to Gibbs Free Energy 0.402135 Eh
Sum of electronic and zero-point Energies -1168.163336 Eh
Sum of electronic and thermal Energies -1168.138295 Eh
Sum of electronic and thermal Enthalpies -1168.137350 Eh
Sum of electronic and thermal Free Energies -1168.216801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3790 -1.1072 2.8154 3.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6978 -131.2816 -144.5605 -0.1454 1.0246 0.6443

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