GENERAL INFO

Title: /SupportingStructures/Profiles/PBEPBE/Adducts I_W_PBEPBE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H17NO
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: -558.886117820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9264 4.0547 -0.8729 4.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7908 -83.4786 -80.6094 -8.8808 2.6805 3.3924

JOB |

Energies

Energy Value Units
SCF Done: -558.886117820 Eh
Zero-point correction 0.252119 Eh
Thermal correction to Energy 0.267465 Eh
Thermal correction to Enthalpy 0.268409 Eh
Thermal correction to Gibbs Free Energy 0.208187 Eh
Sum of electronic and zero-point Energies -558.633999 Eh
Sum of electronic and thermal Energies -558.618653 Eh
Sum of electronic and thermal Enthalpies -558.617709 Eh
Sum of electronic and thermal Free Energies -558.677931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9263 4.0547 -0.8729 4.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7910 -83.4786 -80.6094 -8.8808 2.6805 3.3924

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