GENERAL INFO

Title: /SupportingStructures/Benchmark/b3lyp_631d TS2NW
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C15H30N2O2
Calculation type: Geometry optimization TS
Method(s): RB3LYP - 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: -849.697623839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4416 -4.2659 5.5771 7.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0066 -134.8194 -135.2279 15.0889 -14.5870 26.5466

JOB |

Energies

Energy Value Units
SCF Done: -849.697623839 Eh
Zero-point correction 0.433756 Eh
Thermal correction to Energy 0.458691 Eh
Thermal correction to Enthalpy 0.459635 Eh
Thermal correction to Gibbs Free Energy 0.376608 Eh
Sum of electronic and zero-point Energies -849.263868 Eh
Sum of electronic and thermal Energies -849.238933 Eh
Sum of electronic and thermal Enthalpies -849.237989 Eh
Sum of electronic and thermal Free Energies -849.321016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4416 -4.2659 5.5771 7.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0066 -134.8194 -135.2279 15.0889 -14.5870 26.5466

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