GENERAL INFO

Title: /SupportingStructures/Profiles/PBEPBE/Adducts I_N_W_PBEPBE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C15H28N2O
Calculation type: Geometry optimization Minimum
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: -772.487131135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5687 0.8287 -0.5867 4.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2675 -98.4998 -118.4401 -2.6376 1.4939 0.8687

JOB |

Energies

Energy Value Units
SCF Done: -772.487131135 Eh
Zero-point correction 0.398294 Eh
Thermal correction to Energy 0.422462 Eh
Thermal correction to Enthalpy 0.423406 Eh
Thermal correction to Gibbs Free Energy 0.340676 Eh
Sum of electronic and zero-point Energies -772.088837 Eh
Sum of electronic and thermal Energies -772.064669 Eh
Sum of electronic and thermal Enthalpies -772.063725 Eh
Sum of electronic and thermal Free Energies -772.146455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5687 0.8287 -0.5867 4.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2674 -98.4996 -118.4400 -2.6376 1.4939 0.8687

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