GENERAL INFO

Title: /Cu/BS1/PMe3 TMTS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68892
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jover Modrego, Jesús
Formula: C9H17BCuO3P
Calculation type: Geometry optimization TS
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: -1142.61277301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6518 4.5304 -1.8871 9.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3582 -54.0264 -119.0634 -25.5308 -46.9284 10.6861

JOB |

Energies

Energy Value Units
SCF Done: -1142.61277301 Eh
Zero-point correction 0.252573 Eh
Thermal correction to Energy 0.272301 Eh
Thermal correction to Enthalpy 0.273246 Eh
Thermal correction to Gibbs Free Energy 0.202512 Eh
Sum of electronic and zero-point Energies -1142.360200 Eh
Sum of electronic and thermal Energies -1142.340472 Eh
Sum of electronic and thermal Enthalpies -1142.339527 Eh
Sum of electronic and thermal Free Energies -1142.410261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6518 4.5304 -1.8871 9.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3582 -54.0264 -119.0633 -25.5308 -46.9283 10.6861

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