GENERAL INFO

Title: /OATS pNO2-ptBu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42622
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C28H25CuIN3O2
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: -1605.53458368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9001 2.2591 -10.7429 14.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9788 -231.6945 -235.0669 12.6621 2.9241 62.5634

JOB |

Energies

Energy Value Units
SCF Done: -1605.53458368 Eh
Zero-point correction 0.468437 Eh
Thermal correction to Energy 0.500583 Eh
Thermal correction to Enthalpy 0.501527 Eh
Thermal correction to Gibbs Free Energy 0.400405 Eh
Sum of electronic and zero-point Energies -1605.066147 Eh
Sum of electronic and thermal Energies -1605.034001 Eh
Sum of electronic and thermal Enthalpies -1605.033057 Eh
Sum of electronic and thermal Free Energies -1605.134179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9001 2.2591 -10.7429 14.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9788 -231.6944 -235.0669 12.6620 2.9240 62.5633

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