GENERAL INFO

Title: /Cu/BS1/PMe3 B0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68896
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jover Modrego, Jesús
Formula: C6H18BrCuP2
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 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3691.11167671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4985 1.8143 -0.6483 7.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1799 -71.8424 -90.7119 -22.7664 -21.4493 12.2578

JOB |

Energies

Energy Value Units
SCF Done: -3691.11167671 Eh
Zero-point correction 0.231024 Eh
Thermal correction to Energy 0.250162 Eh
Thermal correction to Enthalpy 0.251106 Eh
Thermal correction to Gibbs Free Energy 0.179277 Eh
Sum of electronic and zero-point Energies -3690.880652 Eh
Sum of electronic and thermal Energies -3690.861515 Eh
Sum of electronic and thermal Enthalpies -3690.860570 Eh
Sum of electronic and thermal Free Energies -3690.932400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4986 1.8143 -0.6483 7.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1799 -71.8424 -90.7119 -22.7665 -21.4493 12.2578

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