GENERAL INFO

Title: /OATS mMe-pCF3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42711
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H19CuF3IN2
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: -1620.11222908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8955 -3.5127 -10.5460 13.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1063 -205.4099 -205.9717 -1.7752 10.2169 15.2388

JOB |

Energies

Energy Value Units
SCF Done: -1620.11222908 Eh
Zero-point correction 0.384351 Eh
Thermal correction to Energy 0.414133 Eh
Thermal correction to Enthalpy 0.415077 Eh
Thermal correction to Gibbs Free Energy 0.317170 Eh
Sum of electronic and zero-point Energies -1619.727878 Eh
Sum of electronic and thermal Energies -1619.698096 Eh
Sum of electronic and thermal Enthalpies -1619.697152 Eh
Sum of electronic and thermal Free Energies -1619.795059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8954 -3.5127 -10.5460 13.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1062 -205.4099 -205.9716 -1.7752 10.2169 15.2387

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