GENERAL INFO

Title: /OATS mOH-pCl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42697
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H17ClCuIN2O
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: -1778.56928447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4507 -2.2241 -8.0364 11.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0118 -196.0918 -178.0235 -4.6764 15.9319 11.6108

JOB |

Energies

Energy Value Units
SCF Done: -1778.56928447 Eh
Zero-point correction 0.346646 Eh
Thermal correction to Energy 0.373365 Eh
Thermal correction to Enthalpy 0.374309 Eh
Thermal correction to Gibbs Free Energy 0.284842 Eh
Sum of electronic and zero-point Energies -1778.222639 Eh
Sum of electronic and thermal Energies -1778.195920 Eh
Sum of electronic and thermal Enthalpies -1778.194976 Eh
Sum of electronic and thermal Free Energies -1778.284443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4507 -2.2241 -8.0363 11.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0117 -196.0917 -178.0234 -4.6764 15.9319 11.6108

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