GENERAL INFO

Title: ibTS3-5_singlet_MIN
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2321
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: -2433.95867512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2474 3.0391 3.8888 10.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.5242 -269.4894 -266.7484 -5.7374 2.4725 2.8185

JOB |

Energies

Energy Value Units
SCF Done: -2433.95907259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8806 3.0514 3.3660 9.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.0311 -269.5693 -264.2132 -5.9537 4.1374 2.8583

JOB |

Energies

Energy Value Units
SCF Done: -2433.95907259 Eh
Zero-point correction 0.404406 Eh
Thermal correction to Energy 0.447185 Eh
Thermal correction to Enthalpy 0.448129 Eh
Thermal correction to Gibbs Free Energy 0.322215 Eh
Sum of electronic and zero-point Energies -2433.554666 Eh
Sum of electronic and thermal Energies -2433.511888 Eh
Sum of electronic and thermal Enthalpies -2433.510944 Eh
Sum of electronic and thermal Free Energies -2433.636858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8806 3.0514 3.3661 9.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.0312 -269.5693 -264.2133 -5.9537 4.1373 2.8583

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