GENERAL INFO

Title: /SupportingStructures/Profiles/M062X/Adducts W_W_W_M062X
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: H6O3
Calculation type: Geometry optimization Minimum
Method(s): RM062X - 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: -229.314759736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8318 3.0895 2.5446 4.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
9.8133 -0.5779 -24.1853 -18.4730 -9.9069 -2.0755

JOB |

Energies

Energy Value Units
SCF Done: -229.314759736 Eh
Zero-point correction 0.071296 Eh
Thermal correction to Energy 0.079784 Eh
Thermal correction to Enthalpy 0.080728 Eh
Thermal correction to Gibbs Free Energy 0.038909 Eh
Sum of electronic and zero-point Energies -229.243463 Eh
Sum of electronic and thermal Energies -229.234976 Eh
Sum of electronic and thermal Enthalpies -229.234032 Eh
Sum of electronic and thermal Free Energies -229.275851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8318 3.0895 2.5446 4.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
9.8133 -0.5779 -24.1853 -18.4730 -9.9069 -2.0755

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