GENERAL INFO

Title: /SupportingStructures/Benchmark/wb97xd TS2NW
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C15H30N2O2
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
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: -849.441885929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3768 -5.0863 4.7411 7.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2958 -140.8763 -128.2673 16.2505 -10.1696 24.4004

JOB |

Energies

Energy Value Units
SCF Done: -849.441885929 Eh
Zero-point correction 0.437574 Eh
Thermal correction to Energy 0.462212 Eh
Thermal correction to Enthalpy 0.463156 Eh
Thermal correction to Gibbs Free Energy 0.381083 Eh
Sum of electronic and zero-point Energies -849.004312 Eh
Sum of electronic and thermal Energies -848.979674 Eh
Sum of electronic and thermal Enthalpies -848.978730 Eh
Sum of electronic and thermal Free Energies -849.060803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3768 -5.0863 4.7411 7.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2958 -140.8763 -128.2673 16.2505 -10.1696 24.4004

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