GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF52
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497243
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: -688.330355785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5655 -0.1501 3.1890 6.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0733 -74.6621 -43.6969 -12.6881 12.1935 -12.2765

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Energies

Energy Value Units
SCF Done: -688.330355785 Eh
Zero-point correction 0.221485 Eh
Thermal correction to Energy 0.243726 Eh
Thermal correction to Enthalpy 0.244670 Eh
Thermal correction to Gibbs Free Energy 0.172310 Eh
Sum of electronic and zero-point Energies -688.108871 Eh
Sum of electronic and thermal Energies -688.086630 Eh
Sum of electronic and thermal Enthalpies -688.085686 Eh
Sum of electronic and thermal Free Energies -688.158046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5655 -0.1501 3.1890 6.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0733 -74.6621 -43.6969 -12.6881 12.1935 -12.2765

JOB |

Energies

Energy Value Units
SCF Done: -688.330355785 Eh

Energy Value Units
HF -688.3303558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5655 -0.1501 3.1890 6.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0733 -74.6621 -43.6969 -12.6881 12.1935 -12.2765

JOB |

Energies

Energy Value Units
SCF Done: -688.330355785 Eh

Energy Value Units
HF -688.3303558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5655 -0.1501 3.1890 6.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0733 -74.6621 -43.6969 -12.6881 12.1935 -12.2765

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.354321844 Eh

Energy Value Units
HF -688.3543218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4147 -0.1663 3.0993 6.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2921 -73.4762 -43.3862 -12.2197 11.7510 -11.8551

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