GENERAL INFO

Title: /SupportingStructures/Profiles/PBEPBE/Adducts I_N_W_W_PBEPBE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C15H30N2O2
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: -848.887022197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0859 -3.9060 1.9638 5.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8410 -115.0756 -127.3636 -7.6720 5.2327 12.8611

JOB |

Energies

Energy Value Units
SCF Done: -848.887022197 Eh
Zero-point correction 0.424100 Eh
Thermal correction to Energy 0.450298 Eh
Thermal correction to Enthalpy 0.451242 Eh
Thermal correction to Gibbs Free Energy 0.364847 Eh
Sum of electronic and zero-point Energies -848.462922 Eh
Sum of electronic and thermal Energies -848.436724 Eh
Sum of electronic and thermal Enthalpies -848.435780 Eh
Sum of electronic and thermal Free Energies -848.522175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0860 -3.9060 1.9638 5.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8411 -115.0756 -127.3636 -7.6719 5.2326 12.8611

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