GENERAL INFO

Title: /Ph_Bpin/pNMe2_PhI OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43011
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H23CuIN3
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: -1377.72884715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4776 1.1629 -2.1097 6.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3915 -180.7307 -161.4333 5.6356 18.0379 49.7169

JOB |

Energies

Energy Value Units
SCF Done: -1377.72884715 Eh
Zero-point correction 0.425902 Eh
Thermal correction to Energy 0.454572 Eh
Thermal correction to Enthalpy 0.455517 Eh
Thermal correction to Gibbs Free Energy 0.362144 Eh
Sum of electronic and zero-point Energies -1377.302945 Eh
Sum of electronic and thermal Energies -1377.274275 Eh
Sum of electronic and thermal Enthalpies -1377.273331 Eh
Sum of electronic and thermal Free Energies -1377.366703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4776 1.1629 -2.1097 6.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3915 -180.7306 -161.4332 5.6356 18.0380 49.7169

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