GENERAL INFO

Title: /SupportingStructures/Benchmark/pbepbe TS2N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C15H28N2O
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: -772.242715371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1327 -2.6127 -3.1083 4.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0814 -109.8906 -117.1106 5.3775 4.4796 11.5138

JOB |

Energies

Energy Value Units
SCF Done: -772.242715371 Eh
Zero-point correction 0.396560 Eh
Thermal correction to Energy 0.418970 Eh
Thermal correction to Enthalpy 0.419914 Eh
Thermal correction to Gibbs Free Energy 0.342703 Eh
Sum of electronic and zero-point Energies -771.846155 Eh
Sum of electronic and thermal Energies -771.823745 Eh
Sum of electronic and thermal Enthalpies -771.822801 Eh
Sum of electronic and thermal Free Energies -771.900012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1327 -2.6127 -3.1083 4.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0814 -109.8906 -117.1106 5.3775 4.4796 11.5138

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