GENERAL INFO

Title: /OATS pNO2-mOMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42627
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H19CuIN3O3
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: -1562.79211041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7716 1.8172 -12.3856 14.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4244 -223.2669 -231.5681 6.5785 7.7430 56.6664

JOB |

Energies

Energy Value Units
SCF Done: -1562.79211041 Eh
Zero-point correction 0.388125 Eh
Thermal correction to Energy 0.417380 Eh
Thermal correction to Enthalpy 0.418325 Eh
Thermal correction to Gibbs Free Energy 0.322600 Eh
Sum of electronic and zero-point Energies -1562.403985 Eh
Sum of electronic and thermal Energies -1562.374730 Eh
Sum of electronic and thermal Enthalpies -1562.373786 Eh
Sum of electronic and thermal Free Energies -1562.469510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7716 1.8172 -12.3856 14.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4243 -223.2669 -231.5679 6.5785 7.7430 56.6665

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