GENERAL INFO

Title: /OATS mNH2-mCN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42706
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H18CuIN4
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: -1391.35665024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5561 -2.5704 -10.2898 17.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1134 -174.7108 -185.9477 -7.7764 -8.7536 22.1534

JOB |

Energies

Energy Value Units
SCF Done: -1391.35665024 Eh
Zero-point correction 0.367765 Eh
Thermal correction to Energy 0.395163 Eh
Thermal correction to Enthalpy 0.396107 Eh
Thermal correction to Gibbs Free Energy 0.305467 Eh
Sum of electronic and zero-point Energies -1390.988885 Eh
Sum of electronic and thermal Energies -1390.961488 Eh
Sum of electronic and thermal Enthalpies -1390.960543 Eh
Sum of electronic and thermal Free Energies -1391.051183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5561 -2.5704 -10.2898 17.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1134 -174.7108 -185.9477 -7.7764 -8.7536 22.1534

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