GENERAL INFO

Title: /OATS pNO2-mCOMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42629
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H19CuIN3O3
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: -1600.92195894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1147 2.4033 -9.8588 11.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4725 -214.3917 -222.5033 19.8595 9.3146 66.6548

JOB |

Energies

Energy Value Units
SCF Done: -1600.92195894 Eh
Zero-point correction 0.392958 Eh
Thermal correction to Energy 0.423144 Eh
Thermal correction to Enthalpy 0.424088 Eh
Thermal correction to Gibbs Free Energy 0.326557 Eh
Sum of electronic and zero-point Energies -1600.529001 Eh
Sum of electronic and thermal Energies -1600.498815 Eh
Sum of electronic and thermal Enthalpies -1600.497871 Eh
Sum of electronic and thermal Free Energies -1600.595402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1147 2.4033 -9.8589 11.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4725 -214.3917 -222.5035 19.8594 9.3146 66.6547

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