GENERAL INFO

Title: TS3-4ON_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2271
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] (calculation did not converge)

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: -2315.98669504 Eh

Spin

S^2

S**2 before annihilation = 2.0115

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1967 5.2883 1.3335 11.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.7556 -250.2125 -239.5840 -6.1926 7.0279 -1.3288

JOB |

Energies

Energy Value Units
SCF Done: -2315.98593100 Eh

Spin

S^2

S**2 before annihilation = 2.0115

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1716 5.1609 1.2809 11.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.0891 -249.7119 -237.9432 -5.9767 8.0467 -0.2724

JOB |

Energies

Energy Value Units
SCF Done: -2315.98593100 Eh
Zero-point correction 0.312271 Eh
Thermal correction to Energy 0.350757 Eh
Thermal correction to Enthalpy 0.351701 Eh
Thermal correction to Gibbs Free Energy 0.233649 Eh
Sum of electronic and zero-point Energies -2315.673660 Eh
Sum of electronic and thermal Energies -2315.635174 Eh
Sum of electronic and thermal Enthalpies -2315.634230 Eh
Sum of electronic and thermal Free Energies -2315.752282 Eh

Spin

S^2

S**2 before annihilation = 2.0115

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1716 5.1609 1.2809 11.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.0891 -249.7119 -237.9432 -5.9767 8.0467 -0.2724

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