GENERAL INFO

Title: NCu
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478870
Program: Gaussian 16 EM64L-G16RevC.01
Author: rio, Jordan
Formula: C2H2CuN
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: -329.495299779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4264 3.7236 6.4576 8.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.5912 -30.4170 -15.7095 -5.9414 -14.9871 2.5258

JOB |

Energies

Energy Value Units
SCF Done: -329.495299779 Eh
Zero-point correction 0.032708 Eh
Thermal correction to Energy 0.037858 Eh
Thermal correction to Enthalpy 0.038802 Eh
Thermal correction to Gibbs Free Energy 0.004051 Eh
Sum of electronic and zero-point Energies -329.462592 Eh
Sum of electronic and thermal Energies -329.457442 Eh
Sum of electronic and thermal Enthalpies -329.456498 Eh
Sum of electronic and thermal Free Energies -329.491248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4264 3.7236 6.4576 8.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.5912 -30.4170 -15.7095 -5.9414 -14.9871 2.5258

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