GENERAL INFO

Title: /SupportingStructures/Benchmark/pbepbe TS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H17NO
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: -558.675691897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4908 3.1951 -6.1540 6.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2694 -68.4496 -78.9301 -2.6861 6.3975 -1.8409

JOB |

Energies

Energy Value Units
SCF Done: -558.675691897 Eh
Zero-point correction 0.252262 Eh
Thermal correction to Energy 0.267233 Eh
Thermal correction to Enthalpy 0.268177 Eh
Thermal correction to Gibbs Free Energy 0.208650 Eh
Sum of electronic and zero-point Energies -558.423430 Eh
Sum of electronic and thermal Energies -558.408459 Eh
Sum of electronic and thermal Enthalpies -558.407515 Eh
Sum of electronic and thermal Free Energies -558.467042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4908 3.1951 -6.1540 6.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2694 -68.4496 -78.9301 -2.6861 6.3975 -1.8409

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