GENERAL INFO

Title: /OATS mNH2-pH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42704
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H19CuIN3
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: -1299.11088352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7220 -2.0766 -6.6678 9.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2116 -166.8605 -168.5106 -8.5841 21.3668 31.4812

JOB |

Energies

Energy Value Units
SCF Done: -1299.11088352 Eh
Zero-point correction 0.368971 Eh
Thermal correction to Energy 0.394669 Eh
Thermal correction to Enthalpy 0.395613 Eh
Thermal correction to Gibbs Free Energy 0.308979 Eh
Sum of electronic and zero-point Energies -1298.741912 Eh
Sum of electronic and thermal Energies -1298.716214 Eh
Sum of electronic and thermal Enthalpies -1298.715270 Eh
Sum of electronic and thermal Free Energies -1298.801904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7220 -2.0766 -6.6678 9.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2116 -166.8604 -168.5106 -8.5841 21.3668 31.4813

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