GENERAL INFO

Title: Protonation_with_diisopropyl-methylphenol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193278
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C16H29NO2
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: -831.822106502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7660 -2.9395 -3.3202 8.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5264 -123.9677 -121.2814 -9.6507 -5.8475 -0.5609

JOB |

Energies

Energy Value Units
SCF Done: -831.822106502 Eh
Zero-point correction 0.422422 Eh
Thermal correction to Energy 0.456377 Eh
Thermal correction to Enthalpy 0.457559 Eh
Thermal correction to Gibbs Free Energy 0.355138 Eh
Sum of electronic and zero-point Energies -831.399685 Eh
Sum of electronic and thermal Energies -831.365730 Eh
Sum of electronic and thermal Enthalpies -831.364548 Eh
Sum of electronic and thermal Free Energies -831.466968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7660 -2.9395 -3.3202 8.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5264 -123.9677 -121.2814 -9.6507 -5.8475 -0.5609

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