GENERAL INFO

Title: /SupportingStructures/Benchmark/b3lyp_6311dp TS2NW
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23308
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: -849.937296783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7507 -4.3239 5.4630 7.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4191 -135.5151 -134.0714 14.6672 -13.5310 25.9654

JOB |

Energies

Energy Value Units
SCF Done: -849.937296783 Eh
Zero-point correction 0.430978 Eh
Thermal correction to Energy 0.456123 Eh
Thermal correction to Enthalpy 0.457068 Eh
Thermal correction to Gibbs Free Energy 0.373163 Eh
Sum of electronic and zero-point Energies -849.506319 Eh
Sum of electronic and thermal Energies -849.481173 Eh
Sum of electronic and thermal Enthalpies -849.480229 Eh
Sum of electronic and thermal Free Energies -849.564133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7507 -4.3239 5.4630 7.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4191 -135.5151 -134.0714 14.6672 -13.5310 25.9654

Report data Creative Commons License
This HTML file Creative Commons License