GENERAL INFO

Title: /SupportingStructures/Profiles/PBEPBE/Adducts N_N_PBEPBE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C8H22N2
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: -427.186219813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6493 2.6103 -2.0222 3.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6477 -71.6696 -80.9379 -2.2860 -1.8118 11.5946

JOB |

Energies

Energy Value Units
SCF Done: -427.186219813 Eh
Zero-point correction 0.291530 Eh
Thermal correction to Energy 0.307282 Eh
Thermal correction to Enthalpy 0.308226 Eh
Thermal correction to Gibbs Free Energy 0.246711 Eh
Sum of electronic and zero-point Energies -426.894690 Eh
Sum of electronic and thermal Energies -426.878938 Eh
Sum of electronic and thermal Enthalpies -426.877994 Eh
Sum of electronic and thermal Free Energies -426.939508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6493 2.6104 -2.0222 3.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6478 -71.6697 -80.9379 -2.2860 -1.8118 11.5946

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