GENERAL INFO

Title: /System_B_without_the_silyl_group Bc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103170
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C34H67B2ILiNO7
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: -1986.42752245 Eh
Zero-point correction 1.006685 Eh
Thermal correction to Energy 1.061403 Eh
Thermal correction to Enthalpy 1.062347 Eh
Thermal correction to Gibbs Free Energy 0.915812 Eh
Sum of electronic and zero-point Energies -1985.420838 Eh
Sum of electronic and thermal Energies -1985.366120 Eh
Sum of electronic and thermal Enthalpies -1985.365176 Eh
Sum of electronic and thermal Free Energies -1985.511711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8205 1.2888 -9.8557 17.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.7301 -284.3807 -285.8140 -20.4134 -0.8454 -4.4276

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