GENERAL INFO

Title: /Cu/BS1/PMe3 OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68891
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jover Modrego, Jesús
Formula: C15H19BrCuP
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: -3693.18618795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1467 0.1339 -3.8226 4.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6939 -125.3938 -126.6958 -0.9726 7.7122 14.0444

JOB |

Energies

Energy Value Units
SCF Done: -3693.18618795 Eh
Zero-point correction 0.295223 Eh
Thermal correction to Energy 0.316536 Eh
Thermal correction to Enthalpy 0.317481 Eh
Thermal correction to Gibbs Free Energy 0.242322 Eh
Sum of electronic and zero-point Energies -3692.890965 Eh
Sum of electronic and thermal Energies -3692.869651 Eh
Sum of electronic and thermal Enthalpies -3692.868707 Eh
Sum of electronic and thermal Free Energies -3692.943866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1467 0.1339 -3.8226 4.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6939 -125.3937 -126.6957 -0.9726 7.7121 14.0444

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