GENERAL INFO

Title: ipTS3-4ON_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2289
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

Frozen section

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: -2394.63331896 Eh

Spin

S^2

S**2 before annihilation = 2.0104

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4980 5.2507 0.0098 11.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.4375 -263.7834 -246.7914 -6.2073 8.4676 -0.2796

JOB |

Energies

Energy Value Units
SCF Done: -2394.63258877 Eh

Spin

S^2

S**2 before annihilation = 2.0112

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3720 5.3277 0.1845 11.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.5332 -263.9109 -248.1954 -6.2441 8.1633 -0.7471

JOB |

Energies

Energy Value Units
SCF Done: -2394.63258877 Eh
Zero-point correction 0.370703 Eh
Thermal correction to Energy 0.411680 Eh
Thermal correction to Enthalpy 0.412625 Eh
Thermal correction to Gibbs Free Energy 0.290522 Eh
Sum of electronic and zero-point Energies -2394.261885 Eh
Sum of electronic and thermal Energies -2394.220908 Eh
Sum of electronic and thermal Enthalpies -2394.219964 Eh
Sum of electronic and thermal Free Energies -2394.342067 Eh

Spin

S^2

S**2 before annihilation = 2.0112

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3720 5.3277 0.1845 11.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.5332 -263.9109 -248.1953 -6.2441 8.1633 -0.7471

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