GENERAL INFO

Title: /System_S_with_the_silyl_group_ Se
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103160
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: -1885.14704617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3525 -2.2838 0.5536 16.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.3202 -238.3182 -241.6322 -5.4328 -3.9309 -0.1588

JOB |

Energies

Energy Value Units
SCF Done: -1885.14704617 Eh
Zero-point correction 0.818205 Eh
Thermal correction to Energy 0.864799 Eh
Thermal correction to Enthalpy 0.865743 Eh
Thermal correction to Gibbs Free Energy 0.736352 Eh
Sum of electronic and zero-point Energies -1884.328841 Eh
Sum of electronic and thermal Energies -1884.282247 Eh
Sum of electronic and thermal Enthalpies -1884.281303 Eh
Sum of electronic and thermal Free Energies -1884.410694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3525 -2.2838 0.5536 16.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.3202 -238.3182 -241.6322 -5.4328 -3.9309 -0.1588

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