GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497179
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: -688.325643687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8058 -0.6734 -2.9727 4.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1599 -71.5008 -45.2305 9.7806 10.8263 -2.9478

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Energies

Energy Value Units
SCF Done: -688.325643687 Eh
Zero-point correction 0.220256 Eh
Thermal correction to Energy 0.243340 Eh
Thermal correction to Enthalpy 0.244284 Eh
Thermal correction to Gibbs Free Energy 0.167740 Eh
Sum of electronic and zero-point Energies -688.105388 Eh
Sum of electronic and thermal Energies -688.082303 Eh
Sum of electronic and thermal Enthalpies -688.081359 Eh
Sum of electronic and thermal Free Energies -688.157904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8058 -0.6734 -2.9727 4.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1599 -71.5008 -45.2305 9.7806 10.8263 -2.9478

JOB |

Energies

Energy Value Units
SCF Done: -688.325643687 Eh

Energy Value Units
HF -688.3256437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8058 -0.6734 -2.9727 4.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1599 -71.5008 -45.2305 9.7806 10.8263 -2.9478

JOB |

Energies

Energy Value Units
SCF Done: -688.325643687 Eh

Energy Value Units
HF -688.3256437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8058 -0.6734 -2.9727 4.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1599 -71.5008 -45.2305 9.7806 10.8263 -2.9478

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -688.350005407 Eh

Energy Value Units
HF -688.3500054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6703 -0.6559 -2.8416 3.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8211 -70.5094 -45.0047 9.3667 10.4751 -2.7155

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