GENERAL INFO

Title: tpMECP4-5_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2307
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C18H17BCl3CuF9N7O2
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -2394.64080273 Eh
Zero-point correction 0.372624 Eh
Thermal correction to Energy 0.413836 Eh
Thermal correction to Enthalpy 0.414780 Eh
Thermal correction to Gibbs Free Energy 0.287908 Eh
Sum of electronic and zero-point Energies -2394.268179 Eh
Sum of electronic and thermal Energies -2394.226967 Eh
Sum of electronic and thermal Enthalpies -2394.226022 Eh
Sum of electronic and thermal Free Energies -2394.352895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0832 4.0673 -4.0389 8.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3759 -256.0123 -245.1177 16.0337 -25.0956 -14.0164

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