GENERAL INFO

Title: /SupportingStructures/Profiles/PBEPBE/TS TS2W_PBEPBE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H19NO2
Calculation type: Geometry optimization TS
Method(s): RPBEPBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -635.232162501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8268 5.9416 6.6164 9.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1690 -77.9835 -105.5886 -34.0112 -45.3917 3.3853

JOB |

Energies

Energy Value Units
SCF Done: -635.232162501 Eh
Zero-point correction 0.274786 Eh
Thermal correction to Energy 0.291471 Eh
Thermal correction to Enthalpy 0.292415 Eh
Thermal correction to Gibbs Free Energy 0.229607 Eh
Sum of electronic and zero-point Energies -634.957376 Eh
Sum of electronic and thermal Energies -634.940692 Eh
Sum of electronic and thermal Enthalpies -634.939747 Eh
Sum of electronic and thermal Free Energies -635.002556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8268 5.9416 6.6164 9.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1689 -77.9835 -105.5885 -34.0112 -45.3917 3.3853

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