GENERAL INFO

Title: CLi
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478842
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: -139.651374077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3191 0.2595 -0.8887 11.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9830 -20.7059 -20.5667 4.3564 -4.3778 0.6172

JOB |

Energies

Energy Value Units
SCF Done: -139.651374077 Eh
Zero-point correction 0.033544 Eh
Thermal correction to Energy 0.038291 Eh
Thermal correction to Enthalpy 0.039235 Eh
Thermal correction to Gibbs Free Energy 0.007051 Eh
Sum of electronic and zero-point Energies -139.617830 Eh
Sum of electronic and thermal Energies -139.613083 Eh
Sum of electronic and thermal Enthalpies -139.612139 Eh
Sum of electronic and thermal Free Energies -139.644324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3191 0.2595 -0.8887 11.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9830 -20.7059 -20.5667 4.3564 -4.3778 0.6172

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