GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497141
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: -688.325466977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3879 5.9510 2.2889 7.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5544 -71.1366 -59.3947 -1.3963 9.1005 -6.7355

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Energies

Energy Value Units
SCF Done: -688.325466977 Eh
Zero-point correction 0.220250 Eh
Thermal correction to Energy 0.243417 Eh
Thermal correction to Enthalpy 0.244361 Eh
Thermal correction to Gibbs Free Energy 0.168578 Eh
Sum of electronic and zero-point Energies -688.105216 Eh
Sum of electronic and thermal Energies -688.082050 Eh
Sum of electronic and thermal Enthalpies -688.081106 Eh
Sum of electronic and thermal Free Energies -688.156889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3879 5.9510 2.2889 7.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5544 -71.1366 -59.3947 -1.3963 9.1005 -6.7355

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Energies

Energy Value Units
SCF Done: -688.325466977 Eh

Energy Value Units
HF -688.325467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3879 5.9510 2.2889 7.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5544 -71.1366 -59.3947 -1.3963 9.1005 -6.7355

JOB |

Energies

Energy Value Units
SCF Done: -688.325466977 Eh

Energy Value Units
HF -688.325467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3879 5.9510 2.2889 7.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5544 -71.1366 -59.3947 -1.3963 9.1005 -6.7355

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.349951130 Eh

Energy Value Units
HF -688.3499511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3280 5.7163 2.2668 6.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0629 -69.8500 -58.7424 -1.4668 8.7798 -6.4780

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