GENERAL INFO

Title: /Cu/BS1/PCF3_3 B0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68904
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C6BrCuF18P2
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: -5477.30318622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4874 3.8576 -3.2624 6.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9352 -152.6463 -201.1626 -3.4077 -17.8098 8.0838

JOB |

Energies

Energy Value Units
SCF Done: -5477.30318622 Eh
Zero-point correction 0.091739 Eh
Thermal correction to Energy 0.123524 Eh
Thermal correction to Enthalpy 0.124468 Eh
Thermal correction to Gibbs Free Energy 0.021602 Eh
Sum of electronic and zero-point Energies -5477.211448 Eh
Sum of electronic and thermal Energies -5477.179663 Eh
Sum of electronic and thermal Enthalpies -5477.178718 Eh
Sum of electronic and thermal Free Energies -5477.281585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4874 3.8576 -3.2624 6.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9351 -152.6462 -201.1626 -3.4076 -17.8098 8.0838

Report data Creative Commons License
This HTML file Creative Commons License