GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF52
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498786
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12O6
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: -458.873510336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0014 0.0025 0.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3499 -41.3677 -47.5607 0.3340 -0.0606 4.1533

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Energies

Energy Value Units
SCF Done: -458.873510336 Eh
Zero-point correction 0.144842 Eh
Thermal correction to Energy 0.160796 Eh
Thermal correction to Enthalpy 0.161740 Eh
Thermal correction to Gibbs Free Energy 0.101966 Eh
Sum of electronic and zero-point Energies -458.728669 Eh
Sum of electronic and thermal Energies -458.712714 Eh
Sum of electronic and thermal Enthalpies -458.711770 Eh
Sum of electronic and thermal Free Energies -458.771544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0014 0.0025 0.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3499 -41.3677 -47.5607 0.3340 -0.0606 4.1533

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Energies

Energy Value Units
SCF Done: -458.873510336 Eh

Energy Value Units
HF -458.8735103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0014 0.0025 0.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3499 -41.3677 -47.5607 0.3340 -0.0606 4.1533

JOB |

Energies

Energy Value Units
SCF Done: -458.873510336 Eh

Energy Value Units
HF -458.8735103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0014 0.0025 0.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3499 -41.3677 -47.5607 0.3340 -0.0606 4.1533

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.890312727 Eh

Energy Value Units
HF -458.8903127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0013 0.0023 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7409 -40.7934 -46.9221 0.2759 -0.0851 3.8229

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