GENERAL INFO

Title: _HO--OH_-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: H2O2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -151.713681100 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9981 -8.9607 0.5150 17.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8889 -30.6230 -14.3924 26.5897 3.2798 0.0213

JOB |

Energies

Energy Value Units
SCF Done: -151.713681100 Eh
Zero-point correction 0.020312 Eh
Thermal correction to Energy 0.024625 Eh
Thermal correction to Enthalpy 0.025569 Eh
Thermal correction to Gibbs Free Energy -0.004170 Eh
Sum of electronic and zero-point Energies -151.693369 Eh
Sum of electronic and thermal Energies -151.689056 Eh
Sum of electronic and thermal Enthalpies -151.688112 Eh
Sum of electronic and thermal Free Energies -151.717851 Eh

Spin

S^2

S**2 before annihilation = 0.7579

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9981 -8.9607 0.5150 17.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8889 -30.6230 -14.3924 26.5897 3.2798 0.0213

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