GENERAL INFO

Title: ipInt4ON_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2293
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C18H17BCl3CuF9N7O2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -2394.65693733 Eh

Spin

S^2

S**2 before annihilation = 2.0071

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5824 4.0998 1.4570 11.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.6083 -261.8338 -254.6837 -4.6008 8.9725 2.8478

JOB |

Energies

Energy Value Units
SCF Done: -2394.65693733 Eh
Zero-point correction 0.374010 Eh
Thermal correction to Energy 0.416344 Eh
Thermal correction to Enthalpy 0.417288 Eh
Thermal correction to Gibbs Free Energy 0.290993 Eh
Sum of electronic and zero-point Energies -2394.282928 Eh
Sum of electronic and thermal Energies -2394.240594 Eh
Sum of electronic and thermal Enthalpies -2394.239649 Eh
Sum of electronic and thermal Free Energies -2394.365944 Eh

Spin

S^2

S**2 before annihilation = 2.0071

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5824 4.0998 1.4570 11.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.6083 -261.8339 -254.6837 -4.6008 8.9725 2.8478

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