GENERAL INFO

Title: /Cu/BS1/PCF3_3 B5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68906
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C15H10BrCuF9P
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -4586.41507384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2622 -5.8728 -2.8722 7.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7862 -231.6600 -179.8871 17.8022 6.7264 -36.4797

JOB |

Energies

Energy Value Units
SCF Done: -4586.41507384 Eh
Zero-point correction 0.230000 Eh
Thermal correction to Energy 0.257657 Eh
Thermal correction to Enthalpy 0.258601 Eh
Thermal correction to Gibbs Free Energy 0.166534 Eh
Sum of electronic and zero-point Energies -4586.185073 Eh
Sum of electronic and thermal Energies -4586.157417 Eh
Sum of electronic and thermal Enthalpies -4586.156472 Eh
Sum of electronic and thermal Free Energies -4586.248540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2622 -5.8728 -2.8722 7.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7862 -231.6602 -179.8872 17.8021 6.7264 -36.4798

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