GENERAL INFO

Title: /Complexes Li(THF)4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216357
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C16H32LiO4
Calculation type: Single point Structure
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -936.951678004 Eh
Zero-point correction 0.482065 Eh
Thermal correction to Energy 0.506447 Eh
Thermal correction to Enthalpy 0.507391 Eh
Thermal correction to Gibbs Free Energy 0.424400 Eh
Sum of electronic and zero-point Energies -936.469613 Eh
Sum of electronic and thermal Energies -936.445231 Eh
Sum of electronic and thermal Enthalpies -936.444287 Eh
Sum of electronic and thermal Free Energies -936.527278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0470 0.1146 0.0161 0.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7220 -102.5064 -106.5791 0.5086 -0.4568 -0.9372

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