GENERAL INFO

Title: CLiTHF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478866
Program: Gaussian 16 EM64L-G16RevC.01
Author: rio, Jordan
Formula: C14H26LiNO3
Calculation type: Geometry optimization Minimum
Method(s): RB3PW91 - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -836.941373533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3743 10.5223 -2.8202 10.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9262 -90.9818 -92.2332 -53.5928 14.8351 -12.5997

JOB |

Energies

Energy Value Units
SCF Done: -836.941373533 Eh
Zero-point correction 0.390420 Eh
Thermal correction to Energy 0.414245 Eh
Thermal correction to Enthalpy 0.415189 Eh
Thermal correction to Gibbs Free Energy 0.332071 Eh
Sum of electronic and zero-point Energies -836.550954 Eh
Sum of electronic and thermal Energies -836.527129 Eh
Sum of electronic and thermal Enthalpies -836.526185 Eh
Sum of electronic and thermal Free Energies -836.609303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3743 10.5223 -2.8202 10.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9262 -90.9818 -92.2332 -53.5928 14.8351 -12.5997

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