GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF75
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497280
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: -688.326135932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0975 2.7314 4.0914 5.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6580 -56.3489 -74.2589 1.2382 11.1137 0.8854

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Energies

Energy Value Units
SCF Done: -688.326135932 Eh
Zero-point correction 0.221019 Eh
Thermal correction to Energy 0.243855 Eh
Thermal correction to Enthalpy 0.244799 Eh
Thermal correction to Gibbs Free Energy 0.170521 Eh
Sum of electronic and zero-point Energies -688.105117 Eh
Sum of electronic and thermal Energies -688.082281 Eh
Sum of electronic and thermal Enthalpies -688.081336 Eh
Sum of electronic and thermal Free Energies -688.155615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0975 2.7314 4.0914 5.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6580 -56.3489 -74.2589 1.2381 11.1137 0.8854

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Energies

Energy Value Units
SCF Done: -688.326135932 Eh

Energy Value Units
HF -688.3261359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0975 2.7314 4.0914 5.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6580 -56.3489 -74.2589 1.2382 11.1137 0.8854

JOB |

Energies

Energy Value Units
SCF Done: -688.326135932 Eh

Energy Value Units
HF -688.3261359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0975 2.7314 4.0914 5.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6580 -56.3489 -74.2589 1.2382 11.1137 0.8854

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.350699711 Eh

Energy Value Units
HF -688.3506997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9725 2.5799 3.9646 5.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3303 -55.5808 -73.1099 1.1350 10.6522 0.8671

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