GENERAL INFO

Title: /OATS pNH2-pH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42637
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: -1299.10975495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1822 -2.1272 -5.4308 7.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2144 -174.9628 -157.8879 -3.5782 22.7698 29.4492

JOB |

Energies

Energy Value Units
SCF Done: -1299.10975495 Eh
Zero-point correction 0.369122 Eh
Thermal correction to Energy 0.394778 Eh
Thermal correction to Enthalpy 0.395722 Eh
Thermal correction to Gibbs Free Energy 0.309613 Eh
Sum of electronic and zero-point Energies -1298.740632 Eh
Sum of electronic and thermal Energies -1298.714977 Eh
Sum of electronic and thermal Enthalpies -1298.714033 Eh
Sum of electronic and thermal Free Energies -1298.800142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1822 -2.1272 -5.4308 7.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2144 -174.9628 -157.8879 -3.5782 22.7698 29.4492

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