GENERAL INFO

Title: /pMe_Bpin/pNMe2_PhI OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42983
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C27H25CuIN3
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: -1417.04866839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6198 0.1516 -1.6293 6.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3816 -188.7933 -168.0588 4.0997 18.2467 46.1522

JOB |

Energies

Energy Value Units
SCF Done: -1417.04866839 Eh
Zero-point correction 0.453433 Eh
Thermal correction to Energy 0.483955 Eh
Thermal correction to Enthalpy 0.484899 Eh
Thermal correction to Gibbs Free Energy 0.386660 Eh
Sum of electronic and zero-point Energies -1416.595235 Eh
Sum of electronic and thermal Energies -1416.564714 Eh
Sum of electronic and thermal Enthalpies -1416.563770 Eh
Sum of electronic and thermal Free Energies -1416.662008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6198 0.1516 -1.6293 6.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3816 -188.7933 -168.0588 4.0997 18.2467 46.1521

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