GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497191
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: -688.325532216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8644 4.0318 -1.8650 4.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6247 -72.5997 -42.3123 0.9031 9.4756 7.1774

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Energies

Energy Value Units
SCF Done: -688.325532216 Eh
Zero-point correction 0.220345 Eh
Thermal correction to Energy 0.243383 Eh
Thermal correction to Enthalpy 0.244328 Eh
Thermal correction to Gibbs Free Energy 0.168126 Eh
Sum of electronic and zero-point Energies -688.105188 Eh
Sum of electronic and thermal Energies -688.082149 Eh
Sum of electronic and thermal Enthalpies -688.081205 Eh
Sum of electronic and thermal Free Energies -688.157406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8644 4.0318 -1.8650 4.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6247 -72.5997 -42.3123 0.9031 9.4756 7.1774

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Energies

Energy Value Units
SCF Done: -688.325532216 Eh

Energy Value Units
HF -688.3255322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8644 4.0318 -1.8650 4.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6247 -72.5997 -42.3123 0.9031 9.4756 7.1774

JOB |

Energies

Energy Value Units
SCF Done: -688.325532216 Eh

Energy Value Units
HF -688.3255322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8644 4.0318 -1.8650 4.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6247 -72.5997 -42.3123 0.9031 9.4756 7.1774

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.349915747 Eh

Energy Value Units
HF -688.3499157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7747 3.7982 -1.8033 4.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3529 -71.5791 -42.2292 0.9060 9.2308 6.9383

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