GENERAL INFO

Title: /Redox HO_s2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: HO
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: 0 2

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: -75.7268895150 Eh

Spin

S^2

S**2 before annihilation = 0.7519

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8929 0.0806 -0.0499 1.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.1938 -6.2889 -5.3983 0.3582 0.0253 -0.3474

JOB |

Energies

Energy Value Units
SCF Done: -75.7268895150 Eh
Zero-point correction 0.008184 Eh
Thermal correction to Energy 0.010545 Eh
Thermal correction to Enthalpy 0.011489 Eh
Thermal correction to Gibbs Free Energy -0.008763 Eh
Sum of electronic and zero-point Energies -75.718705 Eh
Sum of electronic and thermal Energies -75.716345 Eh
Sum of electronic and thermal Enthalpies -75.715400 Eh
Sum of electronic and thermal Free Energies -75.735652 Eh

Spin

S^2

S**2 before annihilation = 0.7519

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8929 0.0806 -0.0499 1.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.1938 -6.2889 -5.3983 0.3582 0.0253 -0.3474

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