GENERAL INFO

Title: /OATS pNH2-mmOMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42641
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H23CuIN3O2
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: -1528.16547255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5565 -2.5929 -7.7728 9.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7574 -205.5863 -192.7430 -11.0179 19.2566 19.6695

JOB |

Energies

Energy Value Units
SCF Done: -1528.16547255 Eh
Zero-point correction 0.434774 Eh
Thermal correction to Energy 0.465682 Eh
Thermal correction to Enthalpy 0.466626 Eh
Thermal correction to Gibbs Free Energy 0.368127 Eh
Sum of electronic and zero-point Energies -1527.730698 Eh
Sum of electronic and thermal Energies -1527.699791 Eh
Sum of electronic and thermal Enthalpies -1527.698847 Eh
Sum of electronic and thermal Free Energies -1527.797345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5566 -2.5929 -7.7728 9.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7574 -205.5863 -192.7431 -11.0180 19.2566 19.6695

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