GENERAL INFO

Title: Int1_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2331
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C12H7BCuF9N6
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: -1909.93813070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2759 2.7555 3.1617 8.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3906 -170.5883 -170.3982 6.7897 3.1546 2.2556

JOB |

Energies

Energy Value Units
SCF Done: -1909.93813070 Eh
Zero-point correction 0.213304 Eh
Thermal correction to Energy 0.238694 Eh
Thermal correction to Enthalpy 0.239638 Eh
Thermal correction to Gibbs Free Energy 0.152354 Eh
Sum of electronic and zero-point Energies -1909.724827 Eh
Sum of electronic and thermal Energies -1909.699437 Eh
Sum of electronic and thermal Enthalpies -1909.698493 Eh
Sum of electronic and thermal Free Energies -1909.785777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2759 2.7555 3.1617 8.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3907 -170.5884 -170.3982 6.7897 3.1546 2.2556

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