GENERAL INFO

Title: /3H2O/3Agua-solo/water CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495914
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H6O3
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: -229.429774726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5414 0.3005 1.7746 3.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0220 -18.6683 -19.5419 8.1829 9.4435 2.9755

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Energies

Energy Value Units
SCF Done: -229.429774726 Eh
Zero-point correction 0.070138 Eh
Thermal correction to Energy 0.078507 Eh
Thermal correction to Enthalpy 0.079451 Eh
Thermal correction to Gibbs Free Energy 0.038343 Eh
Sum of electronic and zero-point Energies -229.359637 Eh
Sum of electronic and thermal Energies -229.351267 Eh
Sum of electronic and thermal Enthalpies -229.350323 Eh
Sum of electronic and thermal Free Energies -229.391432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5414 0.3005 1.7746 3.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0220 -18.6683 -19.5419 8.1829 9.4435 2.9755

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Energies

Energy Value Units
SCF Done: -229.429774726 Eh

Energy Value Units
HF -229.4297747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5414 0.3005 1.7746 3.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0220 -18.6683 -19.5419 8.1829 9.4435 2.9755

JOB |

Energies

Energy Value Units
SCF Done: -229.429774726 Eh

Energy Value Units
HF -229.4297747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5414 0.3005 1.7746 3.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0220 -18.6683 -19.5419 8.1829 9.4435 2.9755

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -229.438118052 Eh

Energy Value Units
HF -229.4381181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4878 0.2567 1.6599 3.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.9521 -18.4854 -19.4162 7.7314 8.9973 2.9241

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