GENERAL INFO

Title: /SupportingStructures/Profiles/PBEPBE/Adducts W_W_W_PBEPBE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: H6O3
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: -229.167793209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5406 1.4754 -0.2682 1.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2343 -11.4642 -17.2649 -1.9370 -2.2881 -9.1824

JOB |

Energies

Energy Value Units
SCF Done: -229.167793209 Eh
Zero-point correction 0.070750 Eh
Thermal correction to Energy 0.077715 Eh
Thermal correction to Enthalpy 0.078659 Eh
Thermal correction to Gibbs Free Energy 0.041986 Eh
Sum of electronic and zero-point Energies -229.097044 Eh
Sum of electronic and thermal Energies -229.090079 Eh
Sum of electronic and thermal Enthalpies -229.089134 Eh
Sum of electronic and thermal Free Energies -229.125807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5406 1.4754 -0.2682 1.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2343 -11.4642 -17.2649 -1.9370 -2.2881 -9.1824

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