GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497197
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18O9
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: -688.327432629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5682 0.0520 -1.4626 4.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1686 -62.4204 -52.0974 -11.3063 3.0910 -9.6604

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Energies

Energy Value Units
SCF Done: -688.327432629 Eh
Zero-point correction 0.220717 Eh
Thermal correction to Energy 0.243448 Eh
Thermal correction to Enthalpy 0.244392 Eh
Thermal correction to Gibbs Free Energy 0.169428 Eh
Sum of electronic and zero-point Energies -688.106716 Eh
Sum of electronic and thermal Energies -688.083985 Eh
Sum of electronic and thermal Enthalpies -688.083041 Eh
Sum of electronic and thermal Free Energies -688.158004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5682 0.0520 -1.4626 4.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1687 -62.4204 -52.0975 -11.3062 3.0910 -9.6604

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Energies

Energy Value Units
SCF Done: -688.327432629 Eh

Energy Value Units
HF -688.3274326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5682 0.0520 -1.4626 4.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1686 -62.4204 -52.0974 -11.3063 3.0910 -9.6604

JOB |

Energies

Energy Value Units
SCF Done: -688.327432629 Eh

Energy Value Units
HF -688.3274326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5682 0.0520 -1.4626 4.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1686 -62.4204 -52.0974 -11.3063 3.0910 -9.6604

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.351589974 Eh

Energy Value Units
HF -688.35159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4596 -0.0115 -1.3925 4.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9371 -61.6780 -51.6267 -10.9966 3.0873 -9.3690

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