GENERAL INFO

Title: /pNMe2_Bpin/PhI OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42950
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: -1377.72572660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4225 -2.4349 -4.4713 9.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6133 -182.6307 -164.1394 -0.0770 15.9088 23.4611

JOB |

Energies

Energy Value Units
SCF Done: -1377.72572660 Eh
Zero-point correction 0.426004 Eh
Thermal correction to Energy 0.454509 Eh
Thermal correction to Enthalpy 0.455454 Eh
Thermal correction to Gibbs Free Energy 0.361936 Eh
Sum of electronic and zero-point Energies -1377.299723 Eh
Sum of electronic and thermal Energies -1377.271217 Eh
Sum of electronic and thermal Enthalpies -1377.270273 Eh
Sum of electronic and thermal Free Energies -1377.363791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4225 -2.4349 -4.4713 9.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6131 -182.6306 -164.1394 -0.0770 15.9088 23.4611

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