GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497201
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: -688.327454635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0503 2.5308 7.4213 7.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9506 -50.2430 -74.8933 3.8126 -0.5354 2.9842

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Energies

Energy Value Units
SCF Done: -688.327454635 Eh
Zero-point correction 0.220117 Eh
Thermal correction to Energy 0.242181 Eh
Thermal correction to Enthalpy 0.243125 Eh
Thermal correction to Gibbs Free Energy 0.170547 Eh
Sum of electronic and zero-point Energies -688.107337 Eh
Sum of electronic and thermal Energies -688.085274 Eh
Sum of electronic and thermal Enthalpies -688.084329 Eh
Sum of electronic and thermal Free Energies -688.156907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0503 2.5308 7.4213 7.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9506 -50.2430 -74.8933 3.8126 -0.5354 2.9842

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Energies

Energy Value Units
SCF Done: -688.327454635 Eh

Energy Value Units
HF -688.3274546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0503 2.5308 7.4213 7.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9506 -50.2430 -74.8933 3.8126 -0.5354 2.9842

JOB |

Energies

Energy Value Units
SCF Done: -688.327454635 Eh

Energy Value Units
HF -688.3274546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0503 2.5308 7.4213 7.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9506 -50.2430 -74.8933 3.8126 -0.5354 2.9842

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.351393780 Eh

Energy Value Units
HF -688.3513938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0585 2.3925 7.1326 7.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9409 -49.8543 -73.6605 3.5548 -0.4414 2.8668

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