GENERAL INFO

Title: Protonation_with_tertbutyl-methylphenol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193276
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C18H33NO2
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: -910.380419763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4809 0.1664 3.9182 8.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7185 -131.5536 -139.1679 -0.7069 -12.7915 -2.5692

JOB |

Energies

Energy Value Units
SCF Done: -910.380419763 Eh
Zero-point correction 0.477727 Eh
Thermal correction to Energy 0.515442 Eh
Thermal correction to Enthalpy 0.516624 Eh
Thermal correction to Gibbs Free Energy 0.408868 Eh
Sum of electronic and zero-point Energies -909.902693 Eh
Sum of electronic and thermal Energies -909.864978 Eh
Sum of electronic and thermal Enthalpies -909.863796 Eh
Sum of electronic and thermal Free Energies -909.971551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4809 0.1664 3.9182 8.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7185 -131.5536 -139.1679 -0.7069 -12.7915 -2.5692

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