GENERAL INFO

Title: Int3ON_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2337
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: -2275.47696476 Eh

Spin

S^2

S**2 before annihilation = 2.0114

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3343 -0.0394 4.1331 9.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7428 -245.9064 -239.6412 -0.1628 2.9653 2.3075

JOB |

Energies

Energy Value Units
SCF Done: -2275.47696476 Eh
Zero-point correction 0.270408 Eh
Thermal correction to Energy 0.306139 Eh
Thermal correction to Enthalpy 0.307083 Eh
Thermal correction to Gibbs Free Energy 0.195023 Eh
Sum of electronic and zero-point Energies -2275.206557 Eh
Sum of electronic and thermal Energies -2275.170826 Eh
Sum of electronic and thermal Enthalpies -2275.169882 Eh
Sum of electronic and thermal Free Energies -2275.281942 Eh

Spin

S^2

S**2 before annihilation = 2.0114

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3343 -0.0394 4.1331 9.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7428 -245.9064 -239.6412 -0.1628 2.9653 2.3075

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