GENERAL INFO

Title: Int4ON_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2270
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C16H13BCl3CuF9N7O2
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: -2316.00632562 Eh

Spin

S^2

S**2 before annihilation = 2.0066

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6626 4.1765 1.3433 11.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.3326 -248.9816 -239.7530 -7.3822 6.2110 2.2761

JOB |

Energies

Energy Value Units
SCF Done: -2316.00632562 Eh
Zero-point correction 0.315999 Eh
Thermal correction to Energy 0.355584 Eh
Thermal correction to Enthalpy 0.356528 Eh
Thermal correction to Gibbs Free Energy 0.238347 Eh
Sum of electronic and zero-point Energies -2315.690327 Eh
Sum of electronic and thermal Energies -2315.650742 Eh
Sum of electronic and thermal Enthalpies -2315.649798 Eh
Sum of electronic and thermal Free Energies -2315.767979 Eh

Spin

S^2

S**2 before annihilation = 2.0066

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6626 4.1765 1.3433 11.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.3326 -248.9816 -239.7530 -7.3822 6.2110 2.2761

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