GENERAL INFO

Title: Li(THF)3TMP
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103154
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C21H42LiNO3
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: -1113.62017026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3365 -2.6540 2.7742 11.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8843 -147.3957 -157.2268 -6.2685 2.4654 -1.9835

JOB |

Energies

Energy Value Units
SCF Done: -1113.62017026 Eh
Zero-point correction 0.618796 Eh
Thermal correction to Energy 0.649594 Eh
Thermal correction to Enthalpy 0.650538 Eh
Thermal correction to Gibbs Free Energy 0.556741 Eh
Sum of electronic and zero-point Energies -1113.001375 Eh
Sum of electronic and thermal Energies -1112.970576 Eh
Sum of electronic and thermal Enthalpies -1112.969632 Eh
Sum of electronic and thermal Free Energies -1113.063429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3365 -2.6540 2.7742 11.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8842 -147.3957 -157.2268 -6.2685 2.4654 -1.9835

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