GENERAL INFO

Title: tpTS3-4N_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2291
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: -2394.62582369 Eh

Spin

S^2

S**2 before annihilation = 2.0151

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4358 -6.7399 0.0214 9.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9709 167.8788 -260.0919 -228.2892 43.7598 -40.6499

JOB |

Energies

Energy Value Units
SCF Done: -2394.62582008 Eh

Spin

S^2

S**2 before annihilation = 2.0150

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4306 -6.7505 0.0092 9.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9590 168.4645 -260.2063 -228.0945 43.7579 -40.3422

JOB |

Energies

Energy Value Units
SCF Done: -2394.62582008 Eh
Zero-point correction 0.369854 Eh
Thermal correction to Energy 0.411370 Eh
Thermal correction to Enthalpy 0.412315 Eh
Thermal correction to Gibbs Free Energy 0.285698 Eh
Sum of electronic and zero-point Energies -2394.255966 Eh
Sum of electronic and thermal Energies -2394.214450 Eh
Sum of electronic and thermal Enthalpies -2394.213506 Eh
Sum of electronic and thermal Free Energies -2394.340122 Eh

Spin

S^2

S**2 before annihilation = 2.0150

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4306 -6.7505 0.0093 9.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9589 168.4647 -260.2063 -228.0946 43.7579 -40.3422

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