GENERAL INFO

Title: /OATS pNH2-pOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42635
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H19CuIN3O
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: -1374.32985202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1988 -2.1947 -5.1945 6.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3947 -182.6592 -164.4155 3.3653 30.1264 27.8654

JOB |

Energies

Energy Value Units
SCF Done: -1374.32985202 Eh
Zero-point correction 0.373147 Eh
Thermal correction to Energy 0.399995 Eh
Thermal correction to Enthalpy 0.400939 Eh
Thermal correction to Gibbs Free Energy 0.312358 Eh
Sum of electronic and zero-point Energies -1373.956705 Eh
Sum of electronic and thermal Energies -1373.929857 Eh
Sum of electronic and thermal Enthalpies -1373.928913 Eh
Sum of electronic and thermal Free Energies -1374.017494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1988 -2.1947 -5.1945 6.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3946 -182.6592 -164.4155 3.3653 30.1264 27.8654

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