GENERAL INFO

Title: /SupportingStructures/Benchmark/pbepbe TS2W
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23290
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: -635.069918754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6966 -3.0555 4.9776 6.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2792 -87.7078 -103.8689 17.1001 -21.1013 6.5772

JOB |

Energies

Energy Value Units
SCF Done: -635.069918754 Eh
Zero-point correction 0.272831 Eh
Thermal correction to Energy 0.289579 Eh
Thermal correction to Enthalpy 0.290524 Eh
Thermal correction to Gibbs Free Energy 0.227470 Eh
Sum of electronic and zero-point Energies -634.797088 Eh
Sum of electronic and thermal Energies -634.780339 Eh
Sum of electronic and thermal Enthalpies -634.779395 Eh
Sum of electronic and thermal Free Energies -634.842448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6966 -3.0555 4.9776 6.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2792 -87.7078 -103.8689 17.1001 -21.1013 6.5772

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