GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498759
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

JOB |

Energies

Energy Value Units
SCF Done: -458.877827689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2096 -5.0153 0.0926 5.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3462 -39.0876 -47.7411 -4.2109 -0.2993 6.4677

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Energies

Energy Value Units
SCF Done: -458.877827689 Eh
Zero-point correction 0.145399 Eh
Thermal correction to Energy 0.160813 Eh
Thermal correction to Enthalpy 0.161757 Eh
Thermal correction to Gibbs Free Energy 0.103818 Eh
Sum of electronic and zero-point Energies -458.732429 Eh
Sum of electronic and thermal Energies -458.717015 Eh
Sum of electronic and thermal Enthalpies -458.716070 Eh
Sum of electronic and thermal Free Energies -458.774010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2096 -5.0153 0.0926 5.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3462 -39.0876 -47.7411 -4.2109 -0.2993 6.4677

JOB |

Energies

Energy Value Units
SCF Done: -458.877827689 Eh

Energy Value Units
HF -458.8778277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2096 -5.0153 0.0926 5.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3462 -39.0876 -47.7411 -4.2109 -0.2993 6.4677

JOB |

Energies

Energy Value Units
SCF Done: -458.877827689 Eh

Energy Value Units
HF -458.8778277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2096 -5.0153 0.0926 5.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3462 -39.0876 -47.7411 -4.2109 -0.2993 6.4677

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.894284451 Eh

Energy Value Units
HF -458.8942845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0145 -4.8223 0.0902 5.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5730 -38.6449 -46.9497 -4.0187 -0.2757 6.2042

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