GENERAL INFO

Title: /PaperStructures/Adducts W_W
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: H4O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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: -152.942640477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9635 1.2805 -0.8170 3.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.4617 -8.1897 -14.6427 4.3576 3.4792 0.2483

JOB |

Energies

Energy Value Units
SCF Done: -152.942640477 Eh
Zero-point correction 0.045742 Eh
Thermal correction to Energy 0.051392 Eh
Thermal correction to Enthalpy 0.052336 Eh
Thermal correction to Gibbs Free Energy 0.019641 Eh
Sum of electronic and zero-point Energies -152.896898 Eh
Sum of electronic and thermal Energies -152.891249 Eh
Sum of electronic and thermal Enthalpies -152.890305 Eh
Sum of electronic and thermal Free Energies -152.923000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9635 1.2805 -0.8170 3.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.4617 -8.1897 -14.6427 4.3576 3.4792 0.2483

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