GENERAL INFO

Title: CCuCl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478843
Program: Gaussian 16 EM64L-G16RevC.01
Author: rio, Jordan
Formula: C2H2ClCuN
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: -1 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: -789.872708407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9982 -4.1264 -0.2015 4.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6844 -60.2695 -46.2686 -17.2594 -0.5414 -0.5187

JOB |

Energies

Energy Value Units
SCF Done: -789.872708407 Eh
Zero-point correction 0.035325 Eh
Thermal correction to Energy 0.041799 Eh
Thermal correction to Enthalpy 0.042743 Eh
Thermal correction to Gibbs Free Energy 0.003309 Eh
Sum of electronic and zero-point Energies -789.837383 Eh
Sum of electronic and thermal Energies -789.830910 Eh
Sum of electronic and thermal Enthalpies -789.829966 Eh
Sum of electronic and thermal Free Energies -789.869399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9982 -4.1264 -0.2015 4.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6844 -60.2695 -46.2686 -17.2594 -0.5414 -0.5187

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