GENERAL INFO

Title: /OATS C6F5-pCN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43395
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H12CuF5IN3
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: -1832.15836031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2468 -1.6046 -14.9642 18.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0755 -222.2828 -243.4928 0.2247 6.3080 12.1029

JOB |

Energies

Energy Value Units
SCF Done: -1832.15836031 Eh
Zero-point correction 0.310375 Eh
Thermal correction to Energy 0.340761 Eh
Thermal correction to Enthalpy 0.341705 Eh
Thermal correction to Gibbs Free Energy 0.245035 Eh
Sum of electronic and zero-point Energies -1831.847985 Eh
Sum of electronic and thermal Energies -1831.817600 Eh
Sum of electronic and thermal Enthalpies -1831.816656 Eh
Sum of electronic and thermal Free Energies -1831.913325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2468 -1.6046 -14.9643 18.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0757 -222.2828 -243.4931 0.2247 6.3079 12.1028

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