GENERAL INFO

Title: /OATS mmOMe-pH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42707
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H22CuIN2O2
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: -1472.80672824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3890 -3.8455 -3.1762 8.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0943 -187.8791 -164.2761 2.2231 15.7264 16.4288

JOB |

Energies

Energy Value Units
SCF Done: -1472.80672824 Eh
Zero-point correction 0.417903 Eh
Thermal correction to Energy 0.447383 Eh
Thermal correction to Enthalpy 0.448327 Eh
Thermal correction to Gibbs Free Energy 0.352886 Eh
Sum of electronic and zero-point Energies -1472.388825 Eh
Sum of electronic and thermal Energies -1472.359345 Eh
Sum of electronic and thermal Enthalpies -1472.358401 Eh
Sum of electronic and thermal Free Energies -1472.453842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3890 -3.8455 -3.1762 8.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0945 -187.8791 -164.2761 2.2231 15.7265 16.4288

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