GENERAL INFO

Title: /Water/EG_LG_water ooh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32767
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: HO2
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: -1 1

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

JOB |

Energies

Energy Value Units
SCF Done: -151.132508415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5845 -3.2687 -0.0000 4.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.7100 -17.5077 -15.2024 1.7971 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -151.132508415 Eh
Zero-point correction 0.013290 Eh
Thermal correction to Energy 0.016205 Eh
Thermal correction to Enthalpy 0.017149 Eh
Thermal correction to Gibbs Free Energy -0.008470 Eh
Sum of electronic and zero-point Energies -151.119219 Eh
Sum of electronic and thermal Energies -151.116304 Eh
Sum of electronic and thermal Enthalpies -151.115359 Eh
Sum of electronic and thermal Free Energies -151.140978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5845 -3.2687 -0.0000 4.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.7100 -17.5077 -15.2024 1.7971 -0.0000 -0.0000

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