GENERAL INFO

Title: /Redox HO_
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: HO
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -75.8190747221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6597 -0.7622 -0.0709 3.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.1246 -8.0615 -7.9434 0.6492 0.0116 -0.0131

JOB |

Energies

Energy Value Units
SCF Done: -75.8190747221 Eh
Zero-point correction 0.007812 Eh
Thermal correction to Energy 0.010172 Eh
Thermal correction to Enthalpy 0.011117 Eh
Thermal correction to Gibbs Free Energy -0.008479 Eh
Sum of electronic and zero-point Energies -75.811263 Eh
Sum of electronic and thermal Energies -75.808902 Eh
Sum of electronic and thermal Enthalpies -75.807958 Eh
Sum of electronic and thermal Free Energies -75.827554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6597 -0.7622 -0.0709 3.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.1246 -8.0615 -7.9434 0.6492 0.0116 -0.0131

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