GENERAL INFO

Title: /System_B_without_the_silyl_group BTS1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103169
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C34H67B2ILiNO7
Calculation type: Geometry optimization TS
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: -1986.40087306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3625 -3.4769 12.5028 16.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.5120 -278.3990 -295.6056 18.2126 13.9378 -3.2390

JOB |

Energies

Energy Value Units
SCF Done: -1986.40087306 Eh
Zero-point correction 1.001314 Eh
Thermal correction to Energy 1.055799 Eh
Thermal correction to Enthalpy 1.056743 Eh
Thermal correction to Gibbs Free Energy 0.912908 Eh
Sum of electronic and zero-point Energies -1985.399559 Eh
Sum of electronic and thermal Energies -1985.345074 Eh
Sum of electronic and thermal Enthalpies -1985.344130 Eh
Sum of electronic and thermal Free Energies -1985.487965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3625 -3.4769 12.5028 16.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.5119 -278.3989 -295.6055 18.2126 13.9378 -3.2391

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