GENERAL INFO

Title: /OATS pOMe-pCN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42610
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H19CuIN3O
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: -1450.52720483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1072 -2.7851 -12.7204 15.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2379 -218.0264 -206.0387 -6.4074 8.8014 0.2711

JOB |

Energies

Energy Value Units
SCF Done: -1450.52720483 Eh
Zero-point correction 0.383970 Eh
Thermal correction to Energy 0.412555 Eh
Thermal correction to Enthalpy 0.413499 Eh
Thermal correction to Gibbs Free Energy 0.319982 Eh
Sum of electronic and zero-point Energies -1450.143235 Eh
Sum of electronic and thermal Energies -1450.114650 Eh
Sum of electronic and thermal Enthalpies -1450.113705 Eh
Sum of electronic and thermal Free Energies -1450.207222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1072 -2.7851 -12.7203 15.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2380 -218.0263 -206.0385 -6.4074 8.8015 0.2712

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