GENERAL INFO

Title: tbTS3-5_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2320
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C19H19BCl3CuF9N7O2
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: -2433.94922812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1792 1.1415 -4.9989 8.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3644 -268.5168 -175.6031 -7.1187 -68.7772 -16.9456

JOB |

Energies

Energy Value Units
SCF Done: -2433.94927616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2776 1.6337 -4.6552 8.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9628 -273.5251 -181.4169 -20.9617 -64.1006 -13.7539

JOB |

Energies

Energy Value Units
SCF Done: -2433.94927616 Eh
Zero-point correction 0.400093 Eh
Thermal correction to Energy 0.442702 Eh
Thermal correction to Enthalpy 0.443646 Eh
Thermal correction to Gibbs Free Energy 0.317625 Eh
Sum of electronic and zero-point Energies -2433.549183 Eh
Sum of electronic and thermal Energies -2433.506574 Eh
Sum of electronic and thermal Enthalpies -2433.505630 Eh
Sum of electronic and thermal Free Energies -2433.631651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2776 1.6337 -4.6553 8.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9629 -273.5252 -181.4164 -20.9617 -64.1006 -13.7540

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