GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497163
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

JOB |

Energies

Energy Value Units
SCF Done: -688.327420473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6065 -0.7326 1.6595 3.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0138 -63.1021 -69.5713 -2.9105 3.3288 -2.6973

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Energies

Energy Value Units
SCF Done: -688.327420473 Eh
Zero-point correction 0.220784 Eh
Thermal correction to Energy 0.243459 Eh
Thermal correction to Enthalpy 0.244403 Eh
Thermal correction to Gibbs Free Energy 0.169525 Eh
Sum of electronic and zero-point Energies -688.106637 Eh
Sum of electronic and thermal Energies -688.083961 Eh
Sum of electronic and thermal Enthalpies -688.083017 Eh
Sum of electronic and thermal Free Energies -688.157896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6065 -0.7326 1.6595 3.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0138 -63.1021 -69.5713 -2.9105 3.3288 -2.6973

JOB |

Energies

Energy Value Units
SCF Done: -688.327420473 Eh

Energy Value Units
HF -688.3274205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6065 -0.7326 1.6595 3.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0138 -63.1021 -69.5713 -2.9105 3.3288 -2.6973

JOB |

Energies

Energy Value Units
SCF Done: -688.327420473 Eh

Energy Value Units
HF -688.3274205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6065 -0.7326 1.6595 3.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0138 -63.1021 -69.5713 -2.9105 3.3288 -2.6973

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.351626534 Eh

Energy Value Units
HF -688.3516265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4464 -0.7175 1.6711 3.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9280 -62.1839 -68.5432 -2.9156 3.1832 -2.6861

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