GENERAL INFO

Title: /OATS mCl-mH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42726
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H17ClCuIN2
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: -1703.35338842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2557 -1.4046 -9.8793 12.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4347 -185.1516 -185.8745 -0.2161 16.7189 32.5651

JOB |

Energies

Energy Value Units
SCF Done: -1703.35338842 Eh
Zero-point correction 0.342663 Eh
Thermal correction to Energy 0.368217 Eh
Thermal correction to Enthalpy 0.369161 Eh
Thermal correction to Gibbs Free Energy 0.282226 Eh
Sum of electronic and zero-point Energies -1703.010726 Eh
Sum of electronic and thermal Energies -1702.985172 Eh
Sum of electronic and thermal Enthalpies -1702.984227 Eh
Sum of electronic and thermal Free Energies -1703.071163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2557 -1.4046 -9.8793 12.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4346 -185.1516 -185.8744 -0.2161 16.7189 32.5651

Report data Creative Commons License
This HTML file Creative Commons License