GENERAL INFO

Title: /System_B_without_the_silyl_group Bd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103171
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C25H48B2ILiO7
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: -1577.22032647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0468 -6.1116 9.6191 11.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3233 -207.5468 -228.0643 1.9435 -0.2525 -3.3530

JOB |

Energies

Energy Value Units
SCF Done: -1577.22032647 Eh
Zero-point correction 0.732810 Eh
Thermal correction to Energy 0.775380 Eh
Thermal correction to Enthalpy 0.776324 Eh
Thermal correction to Gibbs Free Energy 0.655106 Eh
Sum of electronic and zero-point Energies -1576.487517 Eh
Sum of electronic and thermal Energies -1576.444947 Eh
Sum of electronic and thermal Enthalpies -1576.444003 Eh
Sum of electronic and thermal Free Energies -1576.565220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0468 -6.1116 9.6191 11.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3233 -207.5468 -228.0643 1.9435 -0.2525 -3.3530

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