GENERAL INFO

Title: /3H2O/3Agua-solo/water CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495986
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: -229.428468715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2040 -1.7648 -0.6406 1.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
6.0793 -28.1161 -17.6368 0.2536 3.8450 1.0993

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Energies

Energy Value Units
SCF Done: -229.428468715 Eh
Zero-point correction 0.069501 Eh
Thermal correction to Energy 0.078380 Eh
Thermal correction to Enthalpy 0.079325 Eh
Thermal correction to Gibbs Free Energy 0.037030 Eh
Sum of electronic and zero-point Energies -229.358968 Eh
Sum of electronic and thermal Energies -229.350088 Eh
Sum of electronic and thermal Enthalpies -229.349144 Eh
Sum of electronic and thermal Free Energies -229.391439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2040 -1.7648 -0.6406 1.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
6.0793 -28.1161 -17.6368 0.2536 3.8450 1.0993

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Energies

Energy Value Units
SCF Done: -229.428468715 Eh

Energy Value Units
HF -229.4284687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2040 -1.7648 -0.6406 1.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
6.0793 -28.1161 -17.6368 0.2536 3.8450 1.0993

JOB |

Energies

Energy Value Units
SCF Done: -229.428468715 Eh

Energy Value Units
HF -229.4284687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2040 -1.7648 -0.6406 1.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
6.0793 -28.1161 -17.6368 0.2536 3.8450 1.0993

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -229.436796443 Eh

Energy Value Units
HF -229.4367964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1930 -1.7164 -0.6040 1.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
5.2319 -27.5303 -17.5944 0.2249 3.6186 1.0630

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