GENERAL INFO

Title: NLi
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478855
Program: Gaussian 16 EM64L-G16RevC.01
Author: rio, Jordan
Formula: C2H2LiN
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: -139.655185838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0673 1.4071 0.1849 10.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
113.7328 -18.6239 -24.1711 -12.7999 -1.6964 -0.1607

JOB |

Energies

Energy Value Units
SCF Done: -139.655185838 Eh
Zero-point correction 0.032587 Eh
Thermal correction to Energy 0.037958 Eh
Thermal correction to Enthalpy 0.038902 Eh
Thermal correction to Gibbs Free Energy 0.006071 Eh
Sum of electronic and zero-point Energies -139.622599 Eh
Sum of electronic and thermal Energies -139.617228 Eh
Sum of electronic and thermal Enthalpies -139.616284 Eh
Sum of electronic and thermal Free Energies -139.649115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0673 1.4071 0.1849 10.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
113.7328 -18.6239 -24.1711 -12.7999 -1.6964 -0.1607

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