GENERAL INFO

Title: /pOMePh_Bpin/pNMe2_PhI OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42871
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C27H25CuIN3O
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: -1492.25474773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9339 0.9815 0.1347 7.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1358 -204.6566 -158.2305 7.6272 16.9286 45.8551

JOB |

Energies

Energy Value Units
SCF Done: -1492.25474773 Eh
Zero-point correction 0.458842 Eh
Thermal correction to Energy 0.490081 Eh
Thermal correction to Enthalpy 0.491025 Eh
Thermal correction to Gibbs Free Energy 0.390645 Eh
Sum of electronic and zero-point Energies -1491.795905 Eh
Sum of electronic and thermal Energies -1491.764667 Eh
Sum of electronic and thermal Enthalpies -1491.763723 Eh
Sum of electronic and thermal Free Energies -1491.864103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9339 0.9816 0.1347 7.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1358 -204.6566 -158.2305 7.6272 16.9286 45.8550

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