GENERAL INFO

Title: /OATS mCF3-pNO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42728
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H16CuF3IN3O2
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: -1785.30424555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2671 -2.3243 -14.7897 19.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1833 -232.9781 -234.0169 0.5667 0.3668 4.4263

JOB |

Energies

Energy Value Units
SCF Done: -1785.30424555 Eh
Zero-point correction 0.359630 Eh
Thermal correction to Energy 0.389909 Eh
Thermal correction to Enthalpy 0.390853 Eh
Thermal correction to Gibbs Free Energy 0.291639 Eh
Sum of electronic and zero-point Energies -1784.944616 Eh
Sum of electronic and thermal Energies -1784.914337 Eh
Sum of electronic and thermal Enthalpies -1784.913393 Eh
Sum of electronic and thermal Free Energies -1785.012607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2671 -2.3243 -14.7897 19.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1832 -232.9781 -234.0168 0.5668 0.3670 4.4263

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