GENERAL INFO

Title: /System_B_without_the_silyl_group Bg
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103176
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C31H58B2ILiO8
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -1887.20648181 Eh
Zero-point correction 0.887715 Eh
Thermal correction to Energy 0.937463 Eh
Thermal correction to Enthalpy 0.938407 Eh
Thermal correction to Gibbs Free Energy 0.798925 Eh
Sum of electronic and zero-point Energies -1886.318767 Eh
Sum of electronic and thermal Energies -1886.269019 Eh
Sum of electronic and thermal Enthalpies -1886.268075 Eh
Sum of electronic and thermal Free Energies -1886.407557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9341 7.5749 -3.3854 10.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.2012 -253.2255 -254.9220 -7.1670 9.5690 -0.7215

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