GENERAL INFO

Title: /Redox H2O+_s2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: H2O
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -76.0674735325 Eh

Spin

S^2

S**2 before annihilation = 0.7527

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0530 2.9171 -1.2633 3.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.7260 -2.6878 -4.3797 -2.2572 1.2785 -1.0208

JOB |

Energies

Energy Value Units
SCF Done: -76.0674735325 Eh
Zero-point correction 0.017936 Eh
Thermal correction to Energy 0.020774 Eh
Thermal correction to Enthalpy 0.021719 Eh
Thermal correction to Gibbs Free Energy -0.001178 Eh
Sum of electronic and zero-point Energies -76.049537 Eh
Sum of electronic and thermal Energies -76.046699 Eh
Sum of electronic and thermal Enthalpies -76.045755 Eh
Sum of electronic and thermal Free Energies -76.068651 Eh

Spin

S^2

S**2 before annihilation = 0.7527

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0530 2.9171 -1.2633 3.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.7260 -2.6878 -4.3797 -2.2572 1.2785 -1.0208

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