GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF85
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497296
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: -688.327490149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9936 1.0306 -1.1685 3.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1674 -61.3161 -48.2335 10.4881 2.9211 3.1614

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Energies

Energy Value Units
SCF Done: -688.327490149 Eh
Zero-point correction 0.220170 Eh
Thermal correction to Energy 0.243053 Eh
Thermal correction to Enthalpy 0.243997 Eh
Thermal correction to Gibbs Free Energy 0.168040 Eh
Sum of electronic and zero-point Energies -688.107320 Eh
Sum of electronic and thermal Energies -688.084438 Eh
Sum of electronic and thermal Enthalpies -688.083493 Eh
Sum of electronic and thermal Free Energies -688.159450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9936 1.0306 -1.1685 3.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1675 -61.3161 -48.2335 10.4881 2.9211 3.1614

JOB |

Energies

Energy Value Units
SCF Done: -688.327490149 Eh

Energy Value Units
HF -688.3274901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9936 1.0306 -1.1685 3.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1675 -61.3161 -48.2335 10.4881 2.9211 3.1614

JOB |

Energies

Energy Value Units
SCF Done: -688.327490149 Eh

Energy Value Units
HF -688.3274901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9936 1.0306 -1.1685 3.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1675 -61.3161 -48.2335 10.4881 2.9211 3.1614

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.351498847 Eh

Energy Value Units
HF -688.3514988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9034 1.0349 -1.0879 3.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6124 -60.4538 -47.9232 10.0334 2.8267 3.0844

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