GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497143
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: -688.325177863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9298 -0.0692 6.3323 6.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0509 -61.1214 -66.7524 -11.1006 -8.5305 5.2340

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Energies

Energy Value Units
SCF Done: -688.325177863 Eh
Zero-point correction 0.220059 Eh
Thermal correction to Energy 0.243303 Eh
Thermal correction to Enthalpy 0.244247 Eh
Thermal correction to Gibbs Free Energy 0.167496 Eh
Sum of electronic and zero-point Energies -688.105119 Eh
Sum of electronic and thermal Energies -688.081875 Eh
Sum of electronic and thermal Enthalpies -688.080931 Eh
Sum of electronic and thermal Free Energies -688.157682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9298 -0.0692 6.3323 6.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0510 -61.1214 -66.7525 -11.1006 -8.5304 5.2340

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Energies

Energy Value Units
SCF Done: -688.325177863 Eh

Energy Value Units
HF -688.3251779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9298 -0.0692 6.3323 6.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0510 -61.1214 -66.7525 -11.1006 -8.5305 5.2340

JOB |

Energies

Energy Value Units
SCF Done: -688.325177863 Eh

Energy Value Units
HF -688.3251779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9298 -0.0692 6.3323 6.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0510 -61.1214 -66.7525 -11.1006 -8.5305 5.2340

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.349430565 Eh

Energy Value Units
HF -688.3494306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8258 -0.1025 6.1253 6.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3606 -60.3690 -65.7797 -10.7237 -8.2122 4.8862

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