GENERAL INFO

Title: Deprotonation_with_trimethylphenol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C12H21NO2
Calculation type: Geometry optimization TS
Method(s): RM06
Temperature 373.150 K
Pressure 30.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -674.685327185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8031 -6.0855 3.2569 9.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2673 -95.0716 -95.0835 15.3867 -3.0543 -0.0961

JOB |

Energies

Energy Value Units
SCF Done: -674.685327185 Eh
Zero-point correction 0.310289 Eh
Thermal correction to Energy 0.336194 Eh
Thermal correction to Enthalpy 0.337376 Eh
Thermal correction to Gibbs Free Energy 0.252058 Eh
Sum of electronic and zero-point Energies -674.375038 Eh
Sum of electronic and thermal Energies -674.349133 Eh
Sum of electronic and thermal Enthalpies -674.347951 Eh
Sum of electronic and thermal Free Energies -674.433269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8031 -6.0855 3.2569 9.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2673 -95.0716 -95.0835 15.3867 -3.0543 -0.0961

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