GENERAL INFO

Title: /SupportingStructures/Profiles/PBEPBE/TS TS2N_PBEPBE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23135
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: -772.444449078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0367 -3.4613 -2.4186 4.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3759 -108.7494 -113.5822 6.1101 3.7764 9.5317

JOB |

Energies

Energy Value Units
SCF Done: -772.444449078 Eh
Zero-point correction 0.395696 Eh
Thermal correction to Energy 0.417851 Eh
Thermal correction to Enthalpy 0.418795 Eh
Thermal correction to Gibbs Free Energy 0.342178 Eh
Sum of electronic and zero-point Energies -772.048753 Eh
Sum of electronic and thermal Energies -772.026598 Eh
Sum of electronic and thermal Enthalpies -772.025654 Eh
Sum of electronic and thermal Free Energies -772.102271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0367 -3.4613 -2.4186 4.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3759 -108.7494 -113.5822 6.1101 3.7764 9.5317

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