GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497229
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: -688.328613996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9342 1.7448 0.1655 3.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2232 -63.3350 -64.9697 -10.0846 0.9850 -7.8411

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Energies

Energy Value Units
SCF Done: -688.328613996 Eh
Zero-point correction 0.221738 Eh
Thermal correction to Energy 0.244137 Eh
Thermal correction to Enthalpy 0.245081 Eh
Thermal correction to Gibbs Free Energy 0.172393 Eh
Sum of electronic and zero-point Energies -688.106876 Eh
Sum of electronic and thermal Energies -688.084477 Eh
Sum of electronic and thermal Enthalpies -688.083533 Eh
Sum of electronic and thermal Free Energies -688.156221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9342 1.7448 0.1655 3.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2232 -63.3350 -64.9697 -10.0846 0.9850 -7.8411

JOB |

Energies

Energy Value Units
SCF Done: -688.328613996 Eh

Energy Value Units
HF -688.328614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9342 1.7448 0.1655 3.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2232 -63.3350 -64.9697 -10.0846 0.9850 -7.8411

JOB |

Energies

Energy Value Units
SCF Done: -688.328613996 Eh

Energy Value Units
HF -688.328614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9342 1.7448 0.1655 3.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2232 -63.3350 -64.9697 -10.0846 0.9850 -7.8411

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.353311383 Eh

Energy Value Units
HF -688.3533114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8626 1.6746 0.2441 3.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0354 -62.5745 -64.0736 -9.8510 0.8880 -7.5515

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