GENERAL INFO

Title: /OATS pCl-pH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42681
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: -1703.35119544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6509 1.2387 -9.0569 11.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6282 -198.2485 -178.7683 2.3363 14.1716 46.4089

JOB |

Energies

Energy Value Units
SCF Done: -1703.35119544 Eh
Zero-point correction 0.342562 Eh
Thermal correction to Energy 0.368171 Eh
Thermal correction to Enthalpy 0.369116 Eh
Thermal correction to Gibbs Free Energy 0.281628 Eh
Sum of electronic and zero-point Energies -1703.008634 Eh
Sum of electronic and thermal Energies -1702.983024 Eh
Sum of electronic and thermal Enthalpies -1702.982080 Eh
Sum of electronic and thermal Free Energies -1703.069567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6509 1.2387 -9.0569 11.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6282 -198.2487 -178.7684 2.3363 14.1716 46.4088

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