GENERAL INFO

Title: /OATS pMe-mMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42649
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H22CuIN2
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: -1322.39300693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6272 -1.2944 -5.3325 9.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5849 -188.3235 -163.5911 4.4214 10.1368 32.3818

JOB |

Energies

Energy Value Units
SCF Done: -1322.39300693 Eh
Zero-point correction 0.407309 Eh
Thermal correction to Energy 0.435336 Eh
Thermal correction to Enthalpy 0.436280 Eh
Thermal correction to Gibbs Free Energy 0.343541 Eh
Sum of electronic and zero-point Energies -1321.985698 Eh
Sum of electronic and thermal Energies -1321.957671 Eh
Sum of electronic and thermal Enthalpies -1321.956727 Eh
Sum of electronic and thermal Free Energies -1322.049466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6272 -1.2944 -5.3325 9.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5851 -188.3235 -163.5911 4.4214 10.1367 32.3818

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