GENERAL INFO

Title: TS3-5_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2273
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C16H13BCl3CuF9N7O2
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-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -2315.98196011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4922 3.5667 -0.9148 7.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0382 -250.5820 -234.0026 -5.7074 13.4499 -0.5926

JOB |

Energies

Energy Value Units
SCF Done: -2315.98196011 Eh
Zero-point correction 0.314379 Eh
Thermal correction to Energy 0.352885 Eh
Thermal correction to Enthalpy 0.353829 Eh
Thermal correction to Gibbs Free Energy 0.237188 Eh
Sum of electronic and zero-point Energies -2315.667581 Eh
Sum of electronic and thermal Energies -2315.629075 Eh
Sum of electronic and thermal Enthalpies -2315.628131 Eh
Sum of electronic and thermal Free Energies -2315.744772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4923 3.5667 -0.9148 7.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0381 -250.5820 -234.0025 -5.7074 13.4499 -0.5926

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