GENERAL INFO

Title: /OATS pOH-pCN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42620
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H17CuIN3O
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: -1411.22138230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3909 -3.2474 -12.5971 16.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5070 -213.6797 -205.0894 -4.7368 6.4051 2.9353

JOB |

Energies

Energy Value Units
SCF Done: -1411.22138230 Eh
Zero-point correction 0.355367 Eh
Thermal correction to Energy 0.382422 Eh
Thermal correction to Enthalpy 0.383366 Eh
Thermal correction to Gibbs Free Energy 0.294399 Eh
Sum of electronic and zero-point Energies -1410.866015 Eh
Sum of electronic and thermal Energies -1410.838960 Eh
Sum of electronic and thermal Enthalpies -1410.838016 Eh
Sum of electronic and thermal Free Energies -1410.926983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3909 -3.2474 -12.5971 16.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5069 -213.6797 -205.0895 -4.7368 6.4051 2.9352

Report data Creative Commons License
This HTML file Creative Commons License