GENERAL INFO

Title: Li(THF)3Bpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103159
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C18H36BLiO6
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: -1191.67771169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8701 -0.6414 3.8263 4.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0959 -140.1899 -156.2226 0.2227 7.9288 1.4184

JOB |

Energies

Energy Value Units
SCF Done: -1191.67771169 Eh
Zero-point correction 0.547170 Eh
Thermal correction to Energy 0.577621 Eh
Thermal correction to Enthalpy 0.578565 Eh
Thermal correction to Gibbs Free Energy 0.482067 Eh
Sum of electronic and zero-point Energies -1191.130541 Eh
Sum of electronic and thermal Energies -1191.100091 Eh
Sum of electronic and thermal Enthalpies -1191.099147 Eh
Sum of electronic and thermal Free Energies -1191.195645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8701 -0.6414 3.8263 4.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0959 -140.1899 -156.2227 0.2227 7.9288 1.4184

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