GENERAL INFO

Title: /reactants tBuOK_dioxane
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337235
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C8H17O3K
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: -1140.93388580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2695 3.9878 1.3877 12.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.7154 -71.8943 -76.8160 -30.0509 -7.8719 3.2198

JOB |

Energies

Energy Value Units
SCF Done: -1140.93388580 Eh
Zero-point correction 0.246024 Eh
Thermal correction to Energy 0.261625 Eh
Thermal correction to Enthalpy 0.262569 Eh
Thermal correction to Gibbs Free Energy 0.198776 Eh
Sum of electronic and zero-point Energies -1140.687861 Eh
Sum of electronic and thermal Energies -1140.672261 Eh
Sum of electronic and thermal Enthalpies -1140.671317 Eh
Sum of electronic and thermal Free Energies -1140.735109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2695 3.9878 1.3877 12.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.7154 -71.8943 -76.8160 -30.0509 -7.8719 3.2198

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