GENERAL INFO

Title: /SupportingStructures/Profiles/PBEPBE/Adducts Int_N_W_PBEPBE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23147
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: -848.876635787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3006 -0.1122 -0.6577 0.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6805 -127.3874 -111.5221 0.6492 1.0619 -1.1929

JOB |

Energies

Energy Value Units
SCF Done: -848.876635787 Eh
Zero-point correction 0.425829 Eh
Thermal correction to Energy 0.451474 Eh
Thermal correction to Enthalpy 0.452418 Eh
Thermal correction to Gibbs Free Energy 0.367019 Eh
Sum of electronic and zero-point Energies -848.450807 Eh
Sum of electronic and thermal Energies -848.425162 Eh
Sum of electronic and thermal Enthalpies -848.424218 Eh
Sum of electronic and thermal Free Energies -848.509617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3005 -0.1122 -0.6577 0.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6806 -127.3874 -111.5222 0.6492 1.0618 -1.1929

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