GENERAL INFO

Title: /SupportingStructures/Profiles/PBEPBE/TS TS2WW_PBEPBE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H21NO3
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: -711.648793630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9549 -4.6791 1.9582 5.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3836 -112.4255 -88.8575 25.1090 -2.9657 17.6591

JOB |

Energies

Energy Value Units
SCF Done: -711.648793630 Eh
Zero-point correction 0.297341 Eh
Thermal correction to Energy 0.316211 Eh
Thermal correction to Enthalpy 0.317155 Eh
Thermal correction to Gibbs Free Energy 0.248816 Eh
Sum of electronic and zero-point Energies -711.351453 Eh
Sum of electronic and thermal Energies -711.332582 Eh
Sum of electronic and thermal Enthalpies -711.331638 Eh
Sum of electronic and thermal Free Energies -711.399978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9550 -4.6791 1.9582 5.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3836 -112.4255 -88.8575 25.1091 -2.9656 17.6591

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