GENERAL INFO

Title: /pMe_Bpin/pNO2_PhI OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42975
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H19CuIN3O2
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: -1487.58150502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1884 -4.7785 -14.7429 18.5470

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4999 -205.6031 -221.5665 -8.9208 5.1459 -0.8351

JOB |

Energies

Energy Value Units
SCF Done: -1487.58150502 Eh
Zero-point correction 0.382543 Eh
Thermal correction to Energy 0.411043 Eh
Thermal correction to Enthalpy 0.411987 Eh
Thermal correction to Gibbs Free Energy 0.317837 Eh
Sum of electronic and zero-point Energies -1487.198962 Eh
Sum of electronic and thermal Energies -1487.170462 Eh
Sum of electronic and thermal Enthalpies -1487.169518 Eh
Sum of electronic and thermal Free Energies -1487.263668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1884 -4.7785 -14.7429 18.5470

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4998 -205.6028 -221.5661 -8.9208 5.1460 -0.8350

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