GENERAL INFO

Title: eMECP4-5_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2285
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C17H15BCl3CuF9N7O2
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: -2355.32274189 Eh
Zero-point correction 0.342585 Eh
Thermal correction to Energy 0.382063 Eh
Thermal correction to Enthalpy 0.383007 Eh
Thermal correction to Gibbs Free Energy 0.262254 Eh
Sum of electronic and zero-point Energies -2354.980156 Eh
Sum of electronic and thermal Energies -2354.940679 Eh
Sum of electronic and thermal Enthalpies -2354.939735 Eh
Sum of electronic and thermal Free Energies -2355.060487 Eh

Spin

S^2

S**2 before annihilation = 2.0102

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2288 0.0442 1.5825 11.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6243 -255.8873 -252.4346 1.1252 -18.4009 2.9101

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