GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497116
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

JOB |

Energies

Energy Value Units
SCF Done: -688.326552714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8522 -1.8597 -0.7917 2.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4269 -52.6235 -69.2141 1.8323 -11.6374 0.0243

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Energies

Energy Value Units
SCF Done: -688.326552714 Eh
Zero-point correction 0.219913 Eh
Thermal correction to Energy 0.243088 Eh
Thermal correction to Enthalpy 0.244032 Eh
Thermal correction to Gibbs Free Energy 0.167013 Eh
Sum of electronic and zero-point Energies -688.106640 Eh
Sum of electronic and thermal Energies -688.083465 Eh
Sum of electronic and thermal Enthalpies -688.082521 Eh
Sum of electronic and thermal Free Energies -688.159540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8522 -1.8597 -0.7917 2.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4269 -52.6234 -69.2141 1.8323 -11.6374 0.0243

JOB |

Energies

Energy Value Units
SCF Done: -688.326552714 Eh

Energy Value Units
HF -688.3265527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8522 -1.8597 -0.7917 2.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4269 -52.6235 -69.2141 1.8323 -11.6374 0.0243

JOB |

Energies

Energy Value Units
SCF Done: -688.326552714 Eh

Energy Value Units
HF -688.3265527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8522 -1.8597 -0.7917 2.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4269 -52.6235 -69.2141 1.8323 -11.6374 0.0243

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.350611877 Eh

Energy Value Units
HF -688.3506119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7328 -1.7649 -0.6742 2.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7266 -52.2498 -68.1963 1.6503 -11.2399 0.0868

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