GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF86
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497298
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: -688.329570410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7365 5.6443 -1.8513 6.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7893 -66.9886 -61.7900 25.4470 7.2905 -1.6163

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Energies

Energy Value Units
SCF Done: -688.329570410 Eh
Zero-point correction 0.221352 Eh
Thermal correction to Energy 0.243538 Eh
Thermal correction to Enthalpy 0.244482 Eh
Thermal correction to Gibbs Free Energy 0.172262 Eh
Sum of electronic and zero-point Energies -688.108218 Eh
Sum of electronic and thermal Energies -688.086032 Eh
Sum of electronic and thermal Enthalpies -688.085088 Eh
Sum of electronic and thermal Free Energies -688.157308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7365 5.6444 -1.8513 6.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7893 -66.9886 -61.7901 25.4470 7.2905 -1.6163

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Energies

Energy Value Units
SCF Done: -688.329570410 Eh

Energy Value Units
HF -688.3295704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7365 5.6444 -1.8513 6.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7893 -66.9886 -61.7901 25.4470 7.2905 -1.6163

JOB |

Energies

Energy Value Units
SCF Done: -688.329570410 Eh

Energy Value Units
HF -688.3295704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7365 5.6444 -1.8513 6.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7893 -66.9886 -61.7901 25.4470 7.2905 -1.6163

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.353725728 Eh

Energy Value Units
HF -688.3537257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7081 5.4585 -1.7569 5.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3328 -66.0188 -60.9615 24.5889 6.9584 -1.5567

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