GENERAL INFO

Title: /SupportingStructures/Benchmark/bp86 TS2W
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H19NO2
Calculation type: Geometry optimization TS
Method(s): RBP86 - 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: -635.881560308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1015 -3.4782 4.5826 6.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0232 -88.3802 -102.4612 20.3332 -21.5051 7.0941

JOB |

Energies

Energy Value Units
SCF Done: -635.881560308 Eh
Zero-point correction 0.272136 Eh
Thermal correction to Energy 0.288903 Eh
Thermal correction to Enthalpy 0.289848 Eh
Thermal correction to Gibbs Free Energy 0.226517 Eh
Sum of electronic and zero-point Energies -635.609424 Eh
Sum of electronic and thermal Energies -635.592657 Eh
Sum of electronic and thermal Enthalpies -635.591713 Eh
Sum of electronic and thermal Free Energies -635.655043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1015 -3.4782 4.5826 6.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0232 -88.3802 -102.4612 20.3332 -21.5051 7.0941

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