GENERAL INFO

Title: Deprotonation_with_diisopropyl-methylphenol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193277
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: -831.820620656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5727 3.7447 8.9282 9.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5559 -111.6564 -126.1381 -0.9430 6.5809 12.0249

JOB |

Energies

Energy Value Units
SCF Done: -831.820620656 Eh
Zero-point correction 0.422399 Eh
Thermal correction to Energy 0.456314 Eh
Thermal correction to Enthalpy 0.457496 Eh
Thermal correction to Gibbs Free Energy 0.354577 Eh
Sum of electronic and zero-point Energies -831.398221 Eh
Sum of electronic and thermal Energies -831.364306 Eh
Sum of electronic and thermal Enthalpies -831.363125 Eh
Sum of electronic and thermal Free Energies -831.466044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5727 3.7447 8.9282 9.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5559 -111.6564 -126.1381 -0.9430 6.5809 12.0249

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