GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497239
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: -688.330711065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2115 2.0751 -2.0943 2.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3961 -61.6597 -58.5544 0.9866 -9.3820 -0.1501

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Energies

Energy Value Units
SCF Done: -688.330711065 Eh
Zero-point correction 0.221370 Eh
Thermal correction to Energy 0.243582 Eh
Thermal correction to Enthalpy 0.244527 Eh
Thermal correction to Gibbs Free Energy 0.171985 Eh
Sum of electronic and zero-point Energies -688.109341 Eh
Sum of electronic and thermal Energies -688.087129 Eh
Sum of electronic and thermal Enthalpies -688.086184 Eh
Sum of electronic and thermal Free Energies -688.158726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2115 2.0751 -2.0943 2.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3961 -61.6597 -58.5544 0.9866 -9.3820 -0.1501

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Energies

Energy Value Units
SCF Done: -688.330711065 Eh

Energy Value Units
HF -688.3307111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2115 2.0751 -2.0943 2.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3961 -61.6597 -58.5544 0.9866 -9.3820 -0.1501

JOB |

Energies

Energy Value Units
SCF Done: -688.330711065 Eh

Energy Value Units
HF -688.3307111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2115 2.0751 -2.0943 2.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3961 -61.6597 -58.5544 0.9866 -9.3820 -0.1501

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.354677329 Eh

Energy Value Units
HF -688.3546773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2144 2.0035 -1.9901 2.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7359 -60.8589 -57.8621 0.9063 -8.9996 -0.1114

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