GENERAL INFO

Title: /SupportingStructures/Profiles/PBEPBE/Adducts N_N_W_PBEPBE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C8H24N2O
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: -503.582602636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9252 2.2451 4.7540 6.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5231 -58.0116 -95.9220 -24.5288 -18.9957 6.0969

JOB |

Energies

Energy Value Units
SCF Done: -503.582602636 Eh
Zero-point correction 0.315369 Eh
Thermal correction to Energy 0.334180 Eh
Thermal correction to Enthalpy 0.335124 Eh
Thermal correction to Gibbs Free Energy 0.264649 Eh
Sum of electronic and zero-point Energies -503.267234 Eh
Sum of electronic and thermal Energies -503.248422 Eh
Sum of electronic and thermal Enthalpies -503.247478 Eh
Sum of electronic and thermal Free Energies -503.317954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9252 2.2451 4.7540 6.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5231 -58.0117 -95.9221 -24.5286 -18.9957 6.0969

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