GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497147
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: -688.327572442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6482 3.4856 -0.8315 4.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7378 -55.4348 -55.2918 8.8888 2.0742 18.9447

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Energies

Energy Value Units
SCF Done: -688.327572442 Eh
Zero-point correction 0.220519 Eh
Thermal correction to Energy 0.243346 Eh
Thermal correction to Enthalpy 0.244290 Eh
Thermal correction to Gibbs Free Energy 0.169027 Eh
Sum of electronic and zero-point Energies -688.107054 Eh
Sum of electronic and thermal Energies -688.084227 Eh
Sum of electronic and thermal Enthalpies -688.083283 Eh
Sum of electronic and thermal Free Energies -688.158546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6482 3.4856 -0.8315 4.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7378 -55.4348 -55.2918 8.8888 2.0742 18.9447

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Energies

Energy Value Units
SCF Done: -688.327572442 Eh

Energy Value Units
HF -688.3275724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6482 3.4856 -0.8315 4.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7378 -55.4348 -55.2918 8.8888 2.0742 18.9447

JOB |

Energies

Energy Value Units
SCF Done: -688.327572442 Eh

Energy Value Units
HF -688.3275724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6482 3.4856 -0.8315 4.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7378 -55.4348 -55.2918 8.8888 2.0742 18.9447

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.351743102 Eh

Energy Value Units
HF -688.3517431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5544 3.3016 -0.7357 4.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3318 -54.9188 -54.7193 8.5228 2.0012 18.2959

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