GENERAL INFO

Title: /8H2O/8h2O-solo/water CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495748
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16O8
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
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

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Energies

Energy Value Units
SCF Done: -611.848782194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 1.7611 0.0020 1.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0849 -54.8152 -83.4194 0.0339 -1.0932 0.0243

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Energies

Energy Value Units
SCF Done: -611.848782194 Eh
Zero-point correction 0.197176 Eh
Thermal correction to Energy 0.216650 Eh
Thermal correction to Enthalpy 0.217595 Eh
Thermal correction to Gibbs Free Energy 0.151975 Eh
Sum of electronic and zero-point Energies -611.651606 Eh
Sum of electronic and thermal Energies -611.632132 Eh
Sum of electronic and thermal Enthalpies -611.631188 Eh
Sum of electronic and thermal Free Energies -611.696807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 1.7611 0.0020 1.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0849 -54.8152 -83.4194 0.0339 -1.0932 0.0243

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Energies

Energy Value Units
SCF Done: -611.848782194 Eh

Energy Value Units
HF -611.8487822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 1.7611 0.0020 1.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0849 -54.8152 -83.4194 0.0339 -1.0932 0.0243

JOB |

Energies

Energy Value Units
SCF Done: -611.848782194 Eh

Energy Value Units
HF -611.8487822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 1.7611 0.0020 1.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0849 -54.8152 -83.4194 0.0339 -1.0932 0.0243

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -611.870248845 Eh

Energy Value Units
HF -611.8702488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 1.7397 0.0020 1.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3997 -54.1576 -81.7264 0.0329 -1.0010 0.0234

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