GENERAL INFO

Title: NLiHF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478851
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: -836.943123135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8807 6.7213 4.9943 12.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
42.5309 -95.9855 -101.8419 -49.0240 -30.9750 0.8176

JOB |

Energies

Energy Value Units
SCF Done: -836.943123135 Eh
Zero-point correction 0.389285 Eh
Thermal correction to Energy 0.413896 Eh
Thermal correction to Enthalpy 0.414840 Eh
Thermal correction to Gibbs Free Energy 0.328339 Eh
Sum of electronic and zero-point Energies -836.553839 Eh
Sum of electronic and thermal Energies -836.529227 Eh
Sum of electronic and thermal Enthalpies -836.528283 Eh
Sum of electronic and thermal Free Energies -836.614784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8807 6.7213 4.9943 12.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
42.5309 -95.9855 -101.8419 -49.0240 -30.9750 0.8176

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