GENERAL INFO

Title: tpMECP4-5_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2308
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C18H17BCl3CuF9N7O2
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -2394.64099659 Eh
Zero-point correction 0.371904 Eh
Thermal correction to Energy 0.413410 Eh
Thermal correction to Enthalpy 0.414355 Eh
Thermal correction to Gibbs Free Energy 0.285268 Eh
Sum of electronic and zero-point Energies -2394.269092 Eh
Sum of electronic and thermal Energies -2394.227586 Eh
Sum of electronic and thermal Enthalpies -2394.226642 Eh
Sum of electronic and thermal Free Energies -2394.355729 Eh

Spin

S^2

S**2 before annihilation = 2.0101

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3161 -0.6469 1.3069 11.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8632 -262.4570 -258.3003 10.2425 -15.9782 -1.5386

Report data Creative Commons License
This HTML file Creative Commons License