GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498719
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: -458.877923931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2087 5.1728 -1.8079 5.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3363 -39.9817 -39.9101 -5.7862 -3.0543 0.2238

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Energies

Energy Value Units
SCF Done: -458.877923931 Eh
Zero-point correction 0.145280 Eh
Thermal correction to Energy 0.160779 Eh
Thermal correction to Enthalpy 0.161723 Eh
Thermal correction to Gibbs Free Energy 0.103099 Eh
Sum of electronic and zero-point Energies -458.732644 Eh
Sum of electronic and thermal Energies -458.717145 Eh
Sum of electronic and thermal Enthalpies -458.716201 Eh
Sum of electronic and thermal Free Energies -458.774825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2087 5.1728 -1.8079 5.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3363 -39.9817 -39.9101 -5.7862 -3.0543 0.2238

JOB |

Energies

Energy Value Units
SCF Done: -458.877923931 Eh

Energy Value Units
HF -458.8779239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2087 5.1728 -1.8079 5.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3363 -39.9817 -39.9101 -5.7862 -3.0543 0.2238

JOB |

Energies

Energy Value Units
SCF Done: -458.877923931 Eh

Energy Value Units
HF -458.8779239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2087 5.1728 -1.8079 5.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3363 -39.9817 -39.9101 -5.7862 -3.0543 0.2238

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.894376246 Eh

Energy Value Units
HF -458.8943762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2140 4.9692 -1.7154 5.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9865 -39.4934 -39.4714 -5.5124 -2.9284 0.2302

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