GENERAL INFO

Title: /OATS pNH2-pCN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42639
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: -1391.35883309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2197 -5.3626 -12.5632 15.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6472 -205.0742 -211.1356 -12.6193 15.8091 -4.1237

JOB |

Energies

Energy Value Units
SCF Done: -1391.35883309 Eh
Zero-point correction 0.367978 Eh
Thermal correction to Energy 0.395334 Eh
Thermal correction to Enthalpy 0.396278 Eh
Thermal correction to Gibbs Free Energy 0.306459 Eh
Sum of electronic and zero-point Energies -1390.990855 Eh
Sum of electronic and thermal Energies -1390.963499 Eh
Sum of electronic and thermal Enthalpies -1390.962555 Eh
Sum of electronic and thermal Free Energies -1391.052374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2198 -5.3626 -12.5632 15.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6472 -205.0743 -211.1357 -12.6193 15.8090 -4.1238

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