GENERAL INFO

Title: /OATS pCN-pCN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42675
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H16CuIN4
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1428.25309335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1645 -1.0025 -18.5851 21.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3552 -228.9880 -260.4291 4.3594 -7.4148 29.6045

JOB |

Energies

Energy Value Units
SCF Done: -1428.25309335 Eh
Zero-point correction 0.350060 Eh
Thermal correction to Energy 0.377727 Eh
Thermal correction to Enthalpy 0.378671 Eh
Thermal correction to Gibbs Free Energy 0.287790 Eh
Sum of electronic and zero-point Energies -1427.903034 Eh
Sum of electronic and thermal Energies -1427.875366 Eh
Sum of electronic and thermal Enthalpies -1427.874422 Eh
Sum of electronic and thermal Free Energies -1427.965304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1645 -1.0025 -18.5851 21.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3551 -228.9880 -260.4291 4.3594 -7.4148 29.6045

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