GENERAL INFO

Title: /System_S_with_the_silyl_group_ Sb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103155
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C31H64BILiNO5Si
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: -1984.37036222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1929 -4.4098 -9.3532 15.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.4569 -262.7035 -283.3823 -6.8655 -4.3718 13.8798

JOB |

Energies

Energy Value Units
SCF Done: -1984.37036222 Eh
Zero-point correction 0.933256 Eh
Thermal correction to Energy 0.986775 Eh
Thermal correction to Enthalpy 0.987719 Eh
Thermal correction to Gibbs Free Energy 0.842036 Eh
Sum of electronic and zero-point Energies -1983.437106 Eh
Sum of electronic and thermal Energies -1983.383587 Eh
Sum of electronic and thermal Enthalpies -1983.382643 Eh
Sum of electronic and thermal Free Energies -1983.528326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1929 -4.4098 -9.3532 15.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.4570 -262.7035 -283.3824 -6.8655 -4.3719 13.8799

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