GENERAL INFO

Title: /Cu/BS1/PCF3_3 B4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68905
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: -4586.32088367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1301 -4.4148 -2.1123 4.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2701 -203.5810 -181.9714 -7.7011 -0.1376 -23.1961

JOB |

Energies

Energy Value Units
SCF Done: -4586.32088367 Eh
Zero-point correction 0.227246 Eh
Thermal correction to Energy 0.255597 Eh
Thermal correction to Enthalpy 0.256541 Eh
Thermal correction to Gibbs Free Energy 0.159944 Eh
Sum of electronic and zero-point Energies -4586.093637 Eh
Sum of electronic and thermal Energies -4586.065287 Eh
Sum of electronic and thermal Enthalpies -4586.064342 Eh
Sum of electronic and thermal Free Energies -4586.160940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1301 -4.4148 -2.1123 4.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2701 -203.5810 -181.9713 -7.7011 -0.1375 -23.1961

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