GENERAL INFO

Title: /side_reactions ts_methanol_protonation
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103258
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C12H16NO2
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -671.515102491 Eh
Zero-point correction 0.257293 Eh
Thermal correction to Energy 0.271921 Eh
Thermal correction to Enthalpy 0.272866 Eh
Thermal correction to Gibbs Free Energy 0.215105 Eh
Sum of electronic and zero-point Energies -671.257809 Eh
Sum of electronic and thermal Energies -671.243181 Eh
Sum of electronic and thermal Enthalpies -671.242237 Eh
Sum of electronic and thermal Free Energies -671.299997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1952 -4.5869 2.5883 5.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3452 -72.8403 -78.9016 -9.2330 4.2452 7.8784

JOB |

Energies

Energy Value Units
SCF Done: -671.515102491 Eh
Zero-point correction 0.257293 Eh
Thermal correction to Energy 0.271921 Eh
Thermal correction to Enthalpy 0.272866 Eh
Thermal correction to Gibbs Free Energy 0.215105 Eh
Sum of electronic and zero-point Energies -671.257809 Eh
Sum of electronic and thermal Energies -671.243181 Eh
Sum of electronic and thermal Enthalpies -671.242237 Eh
Sum of electronic and thermal Free Energies -671.299997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1952 -4.5869 2.5883 5.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3452 -72.8403 -78.9016 -9.2330 4.2452 7.8784

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