GENERAL INFO

Title: /OATS pH-pCl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42654
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: -1703.34788684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0670 -2.1762 -9.2157 12.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5681 -195.2920 -180.1505 1.8783 9.8729 20.6289

JOB |

Energies

Energy Value Units
SCF Done: -1703.34788684 Eh
Zero-point correction 0.342738 Eh
Thermal correction to Energy 0.368263 Eh
Thermal correction to Enthalpy 0.369207 Eh
Thermal correction to Gibbs Free Energy 0.282356 Eh
Sum of electronic and zero-point Energies -1703.005148 Eh
Sum of electronic and thermal Energies -1702.979624 Eh
Sum of electronic and thermal Enthalpies -1702.978679 Eh
Sum of electronic and thermal Free Energies -1703.065531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0670 -2.1762 -9.2157 12.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5681 -195.2920 -180.1505 1.8783 9.8729 20.6289

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