GENERAL INFO

Title: eTS3-5_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2283
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C17H15BCl3CuF9N7O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

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: -2355.31089656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0026 -0.4765 -3.9479 8.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.9615 -252.9640 -234.3750 -20.8575 10.4967 -2.9516

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Energies

Energy Value Units
SCF Done: -2355.31107931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1101 1.0865 -3.8392 8.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7659 -256.0967 -182.2862 -5.6856 -60.3565 -15.2309

JOB |

Energies

Energy Value Units
SCF Done: -2355.31107931 Eh
Zero-point correction 0.342849 Eh
Thermal correction to Energy 0.382940 Eh
Thermal correction to Enthalpy 0.383884 Eh
Thermal correction to Gibbs Free Energy 0.262947 Eh
Sum of electronic and zero-point Energies -2354.968230 Eh
Sum of electronic and thermal Energies -2354.928140 Eh
Sum of electronic and thermal Enthalpies -2354.927195 Eh
Sum of electronic and thermal Free Energies -2355.048132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1101 1.0865 -3.8392 8.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7659 -256.0966 -182.2858 -5.6857 -60.3565 -15.2309

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