GENERAL INFO

Title: /OATS mmCF3-pNO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42715
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H15CuF6IN3O2
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: -2122.34784888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5474 -2.9741 -17.7839 20.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5958 -253.5638 -276.1508 -0.8241 8.3118 1.5776

JOB |

Energies

Energy Value Units
SCF Done: -2122.34784888 Eh
Zero-point correction 0.364415 Eh
Thermal correction to Energy 0.398271 Eh
Thermal correction to Enthalpy 0.399215 Eh
Thermal correction to Gibbs Free Energy 0.291413 Eh
Sum of electronic and zero-point Energies -2121.983434 Eh
Sum of electronic and thermal Energies -2121.949578 Eh
Sum of electronic and thermal Enthalpies -2121.948634 Eh
Sum of electronic and thermal Free Energies -2122.056435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5474 -2.9741 -17.7839 20.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5958 -253.5638 -276.1509 -0.8241 8.3118 1.5776

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