GENERAL INFO

Title: LiI(THF)3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103179
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C12H24ILiO3
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: -716.518139777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1072 -6.4623 8.3108 10.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8509 -108.5620 -123.2709 1.1323 -0.5160 15.1032

JOB |

Energies

Energy Value Units
SCF Done: -716.518139777 Eh
Zero-point correction 0.360545 Eh
Thermal correction to Energy 0.379880 Eh
Thermal correction to Enthalpy 0.380824 Eh
Thermal correction to Gibbs Free Energy 0.308071 Eh
Sum of electronic and zero-point Energies -716.157595 Eh
Sum of electronic and thermal Energies -716.138260 Eh
Sum of electronic and thermal Enthalpies -716.137315 Eh
Sum of electronic and thermal Free Energies -716.210069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1072 -6.4623 8.3108 10.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8509 -108.5620 -123.2709 1.1323 -0.5160 15.1032

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