GENERAL INFO

Title: H2O_8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69113
Program: Gaussian 16 AM64L-G16RevA.03
Author: Pisanu, Federico
Formula: H16O8
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: 0 1

Full point group
Full point group C1 NOp 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: -611.579384660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0065 0.0029 0.0145 0.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5653 -46.6071 -55.4356 -0.0800 0.1689 -0.0795

JOB |

Energies

Energy Value Units
SCF Done: -611.579384660 Eh
Zero-point correction 0.200797 Eh
Thermal correction to Energy 0.218447 Eh
Thermal correction to Enthalpy 0.219391 Eh
Thermal correction to Gibbs Free Energy 0.158165 Eh
Sum of electronic and zero-point Energies -611.378588 Eh
Sum of electronic and thermal Energies -611.360938 Eh
Sum of electronic and thermal Enthalpies -611.359994 Eh
Sum of electronic and thermal Free Energies -611.421220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0065 0.0029 0.0145 0.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5653 -46.6071 -55.4356 -0.0800 0.1689 -0.0795

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