GENERAL INFO

Title: NCuCl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478869
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: -789.856811289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0983 -1.4474 -9.1202 12.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5078 -53.1435 -85.1310 11.1103 30.1242 -15.4001

JOB |

Energies

Energy Value Units
SCF Done: -789.856811289 Eh
Zero-point correction 0.033350 Eh
Thermal correction to Energy 0.040779 Eh
Thermal correction to Enthalpy 0.041724 Eh
Thermal correction to Gibbs Free Energy 0.001016 Eh
Sum of electronic and zero-point Energies -789.823462 Eh
Sum of electronic and thermal Energies -789.816032 Eh
Sum of electronic and thermal Enthalpies -789.815088 Eh
Sum of electronic and thermal Free Energies -789.855796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0983 -1.4474 -9.1202 12.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5078 -53.1435 -85.1310 11.1103 30.1242 -15.4001

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