GENERAL INFO

Title: ipTS3-4N_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2290
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: -2394.63141629 Eh

Spin

S^2

S**2 before annihilation = 2.0147

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2821 -6.7431 -0.1315 9.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3284 164.5621 -262.6487 -219.8715 42.0183 -36.5743

JOB |

Energies

Energy Value Units
SCF Done: -2394.63137302 Eh

Spin

S^2

S**2 before annihilation = 2.0148

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3651 -6.6835 -0.0937 9.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.4138 161.1646 -262.2670 -222.4586 42.3453 -37.3502

JOB |

Energies

Energy Value Units
SCF Done: -2394.63137302 Eh
Zero-point correction 0.369681 Eh
Thermal correction to Energy 0.411233 Eh
Thermal correction to Enthalpy 0.412177 Eh
Thermal correction to Gibbs Free Energy 0.286075 Eh
Sum of electronic and zero-point Energies -2394.261692 Eh
Sum of electronic and thermal Energies -2394.220140 Eh
Sum of electronic and thermal Enthalpies -2394.219196 Eh
Sum of electronic and thermal Free Energies -2394.345298 Eh

Spin

S^2

S**2 before annihilation = 2.0148

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3651 -6.6836 -0.0937 9.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.4135 161.1659 -262.2666 -222.4590 42.3454 -37.3505

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