GENERAL INFO

Title: /3H2O/3Agua-solo/water CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495984
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: -229.428491161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0060 -1.4216 0.9747 1.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
6.9424 -29.0297 -16.8657 -0.0325 -0.0124 -2.2628

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Energies

Energy Value Units
SCF Done: -229.428491161 Eh
Zero-point correction 0.069931 Eh
Thermal correction to Energy 0.078517 Eh
Thermal correction to Enthalpy 0.079461 Eh
Thermal correction to Gibbs Free Energy 0.038320 Eh
Sum of electronic and zero-point Energies -229.358560 Eh
Sum of electronic and thermal Energies -229.349974 Eh
Sum of electronic and thermal Enthalpies -229.349030 Eh
Sum of electronic and thermal Free Energies -229.390172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0060 -1.4216 0.9747 1.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
6.9424 -29.0297 -16.8657 -0.0325 -0.0124 -2.2628

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Energies

Energy Value Units
SCF Done: -229.428491161 Eh

Energy Value Units
HF -229.4284912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0060 -1.4216 0.9747 1.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
6.9424 -29.0297 -16.8657 -0.0325 -0.0124 -2.2628

JOB |

Energies

Energy Value Units
SCF Done: -229.428491161 Eh

Energy Value Units
HF -229.4284912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0060 -1.4216 0.9747 1.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
6.9424 -29.0297 -16.8657 -0.0325 -0.0124 -2.2628

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -229.436820784 Eh

Energy Value Units
HF -229.4368208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0060 -1.3927 0.9191 1.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
6.0449 -28.4215 -16.8340 -0.0314 -0.0117 -2.1972

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