GENERAL INFO

Title: /OATS pMe-mmCF3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42650
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C27H18CuF6IN2
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: -1957.15236113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8898 -3.1403 -9.7116 12.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0690 -229.8717 -212.2362 3.7815 13.4274 19.1092

JOB |

Energies

Energy Value Units
SCF Done: -1957.15236113 Eh
Zero-point correction 0.388909 Eh
Thermal correction to Energy 0.422184 Eh
Thermal correction to Enthalpy 0.423128 Eh
Thermal correction to Gibbs Free Energy 0.318698 Eh
Sum of electronic and zero-point Energies -1956.763452 Eh
Sum of electronic and thermal Energies -1956.730177 Eh
Sum of electronic and thermal Enthalpies -1956.729233 Eh
Sum of electronic and thermal Free Energies -1956.833663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8898 -3.1403 -9.7116 12.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0687 -229.8716 -212.2360 3.7816 13.4274 19.1092

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