GENERAL INFO

Title: Int3N_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2335
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C15H9BCl3CuF9N7O2
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: -2275.48546156 Eh

Spin

S^2

S**2 before annihilation = 2.0133

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6794 5.9688 2.0455 12.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.0170 -232.1161 -242.3163 -6.4266 1.1884 -0.5060

JOB |

Energies

Energy Value Units
SCF Done: -2275.48546156 Eh
Zero-point correction 0.270570 Eh
Thermal correction to Energy 0.306352 Eh
Thermal correction to Enthalpy 0.307296 Eh
Thermal correction to Gibbs Free Energy 0.195122 Eh
Sum of electronic and zero-point Energies -2275.214891 Eh
Sum of electronic and thermal Energies -2275.179109 Eh
Sum of electronic and thermal Enthalpies -2275.178165 Eh
Sum of electronic and thermal Free Energies -2275.290339 Eh

Spin

S^2

S**2 before annihilation = 2.0133

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6794 5.9688 2.0455 12.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.0170 -232.1161 -242.3163 -6.4266 1.1884 -0.5060

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