GENERAL INFO

Title: ipTS3-5ON_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2299
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C18H17BCl3CuF9N7O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -2394.63709792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4269 2.8665 1.1120 8.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.0264 -263.3611 -248.7799 -5.4028 11.0363 2.3941

JOB |

Energies

Energy Value Units
SCF Done: -2394.63703485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1280 2.8368 0.4933 7.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.5029 -263.4174 -246.5866 -5.4062 13.0482 2.4516

JOB |

Energies

Energy Value Units
SCF Done: -2394.63703485 Eh
Zero-point correction 0.372384 Eh
Thermal correction to Energy 0.413123 Eh
Thermal correction to Enthalpy 0.414067 Eh
Thermal correction to Gibbs Free Energy 0.293489 Eh
Sum of electronic and zero-point Energies -2394.264651 Eh
Sum of electronic and thermal Energies -2394.223912 Eh
Sum of electronic and thermal Enthalpies -2394.222967 Eh
Sum of electronic and thermal Free Energies -2394.343546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1280 2.8368 0.4933 7.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.5028 -263.4173 -246.5864 -5.4062 13.0483 2.4516

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