GENERAL INFO

Title: NLiTHF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478850
Program: Gaussian 16 EM64L-G16RevC.01
Author: rio, Jordan
Formula: C6H10LiNO
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: -372.089411934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0434 1.9260 -0.1324 14.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
162.4341 -47.9448 -51.1449 -20.9915 1.2885 0.0339

JOB |

Energies

Energy Value Units
SCF Done: -372.089411934 Eh
Zero-point correction 0.151627 Eh
Thermal correction to Energy 0.163487 Eh
Thermal correction to Enthalpy 0.164431 Eh
Thermal correction to Gibbs Free Energy 0.110641 Eh
Sum of electronic and zero-point Energies -371.937785 Eh
Sum of electronic and thermal Energies -371.925925 Eh
Sum of electronic and thermal Enthalpies -371.924981 Eh
Sum of electronic and thermal Free Energies -371.978771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0434 1.9260 -0.1324 14.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
162.4341 -47.9448 -51.1449 -20.9915 1.2885 0.0339

Report data Creative Commons License
This HTML file Creative Commons License