GENERAL INFO

Title: tpInt5O_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2303
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

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: -2394.75994464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5752 -0.5253 1.9728 5.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.4349 -263.3934 -250.6201 -4.2418 16.3609 6.8741

JOB |

Energies

Energy Value Units
SCF Done: -2394.75994464 Eh
Zero-point correction 0.380794 Eh
Thermal correction to Energy 0.421967 Eh
Thermal correction to Enthalpy 0.422912 Eh
Thermal correction to Gibbs Free Energy 0.297868 Eh
Sum of electronic and zero-point Energies -2394.379150 Eh
Sum of electronic and thermal Energies -2394.337977 Eh
Sum of electronic and thermal Enthalpies -2394.337033 Eh
Sum of electronic and thermal Free Energies -2394.462077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5752 -0.5253 1.9728 5.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.4348 -263.3933 -250.6199 -4.2418 16.3609 6.8741

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