GENERAL INFO

Title: /8H2O/8h2O-solo/water CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495750
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: -611.848188018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.0015 -0.0011 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1500 -57.2496 -79.9353 -5.9172 -2.9726 -9.6100

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Energies

Energy Value Units
SCF Done: -611.848188018 Eh
Zero-point correction 0.196288 Eh
Thermal correction to Energy 0.216079 Eh
Thermal correction to Enthalpy 0.217023 Eh
Thermal correction to Gibbs Free Energy 0.150718 Eh
Sum of electronic and zero-point Energies -611.651900 Eh
Sum of electronic and thermal Energies -611.632109 Eh
Sum of electronic and thermal Enthalpies -611.631165 Eh
Sum of electronic and thermal Free Energies -611.697470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.0015 -0.0011 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1500 -57.2496 -79.9353 -5.9172 -2.9726 -9.6100

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Energies

Energy Value Units
SCF Done: -611.848188018 Eh

Energy Value Units
HF -611.848188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.0015 -0.0011 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1500 -57.2496 -79.9353 -5.9172 -2.9726 -9.6100

JOB |

Energies

Energy Value Units
SCF Done: -611.848188018 Eh

Energy Value Units
HF -611.848188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.0015 -0.0011 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1500 -57.2496 -79.9353 -5.9172 -2.9726 -9.6100

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -611.869699955 Eh

Energy Value Units
HF -611.8697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.0014 -0.0010 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4715 -56.5004 -78.3826 -5.7384 -2.8523 -9.2823

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