GENERAL INFO

Title: 48-CuMAC2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116469
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C10H22CuN2
Calculation type: Single point Structure
Method(s): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -701.099027858 Eh
Zero-point correction 0.315249 Eh
Thermal correction to Energy 0.332675 Eh
Thermal correction to Enthalpy 0.333619 Eh
Thermal correction to Gibbs Free Energy 0.268274 Eh
Sum of electronic and zero-point Energies -700.783779 Eh
Sum of electronic and thermal Energies -700.766353 Eh
Sum of electronic and thermal Enthalpies -700.765409 Eh
Sum of electronic and thermal Free Energies -700.830754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3949 -0.2996 1.4742 1.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0778 -78.0382 -83.6639 2.7686 -0.8130 0.0205

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