GENERAL INFO

Title: Int0
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2330
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C14H10BCuF9N7
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: -2042.73675944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6160 0.8803 0.7921 2.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9965 -183.7434 -180.2102 17.7917 21.3249 8.9998

JOB |

Energies

Energy Value Units
SCF Done: -2042.73675944 Eh
Zero-point correction 0.260344 Eh
Thermal correction to Energy 0.290914 Eh
Thermal correction to Enthalpy 0.291858 Eh
Thermal correction to Gibbs Free Energy 0.191744 Eh
Sum of electronic and zero-point Energies -2042.476416 Eh
Sum of electronic and thermal Energies -2042.445845 Eh
Sum of electronic and thermal Enthalpies -2042.444901 Eh
Sum of electronic and thermal Free Energies -2042.545015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6160 0.8803 0.7921 2.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9963 -183.7433 -180.2101 17.7917 21.3249 8.9998

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