GENERAL INFO

Title: /System_S_with_the_silyl_group_ Sa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103151
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C10H22BIO2Si
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: -870.729858260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5836 2.1125 0.1751 4.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8530 -112.2710 -116.0535 4.2686 -1.6867 -1.5602

JOB |

Energies

Energy Value Units
SCF Done: -870.729858260 Eh
Zero-point correction 0.312555 Eh
Thermal correction to Energy 0.333031 Eh
Thermal correction to Enthalpy 0.333975 Eh
Thermal correction to Gibbs Free Energy 0.262314 Eh
Sum of electronic and zero-point Energies -870.417304 Eh
Sum of electronic and thermal Energies -870.396828 Eh
Sum of electronic and thermal Enthalpies -870.395883 Eh
Sum of electronic and thermal Free Energies -870.467544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5836 2.1125 0.1751 4.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8530 -112.2710 -116.0535 4.2686 -1.6867 -1.5602

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