GENERAL INFO

Title: /Solv_Opt/B97D3/Reactants/Iodide Iodide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17917
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: I 1
Calculation type: Geometry optimization Structure
Method(s): RB97D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group OH NOp 48

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1-Hexanol
Eps= 12.510000
Eps(inf)= 2.010157

JOB |

Energies

Energy Value Units
SCF Done: -11.5872782953 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7831 -24.7831 -24.7831 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -11.5872782953 Eh
Zero-point correction 0.000000 Eh
Thermal correction to Energy 0.001416 Eh
Thermal correction to Enthalpy 0.002360 Eh
Thermal correction to Gibbs Free Energy -0.016848 Eh
Sum of electronic and zero-point Energies -11.587278 Eh
Sum of electronic and thermal Energies -11.585862 Eh
Sum of electronic and thermal Enthalpies -11.584918 Eh
Sum of electronic and thermal Free Energies -11.604127 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7831 -24.7831 -24.7831 0.0000 0.0000 0.0000

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