GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF29
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498751
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: -458.877827131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2169 5.0095 -0.0875 5.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3342 -39.0966 -47.7022 -4.1932 -0.3414 6.4521

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Energies

Energy Value Units
SCF Done: -458.877827131 Eh
Zero-point correction 0.145391 Eh
Thermal correction to Energy 0.160810 Eh
Thermal correction to Enthalpy 0.161754 Eh
Thermal correction to Gibbs Free Energy 0.103791 Eh
Sum of electronic and zero-point Energies -458.732436 Eh
Sum of electronic and thermal Energies -458.717017 Eh
Sum of electronic and thermal Enthalpies -458.716073 Eh
Sum of electronic and thermal Free Energies -458.774036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2169 5.0095 -0.0875 5.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3342 -39.0966 -47.7021 -4.1932 -0.3414 6.4521

JOB |

Energies

Energy Value Units
SCF Done: -458.877827131 Eh

Energy Value Units
HF -458.8778271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2169 5.0095 -0.0875 5.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3342 -39.0966 -47.7022 -4.1932 -0.3414 6.4521

JOB |

Energies

Energy Value Units
SCF Done: -458.877827131 Eh

Energy Value Units
HF -458.8778271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2169 5.0095 -0.0875 5.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3342 -39.0966 -47.7022 -4.1932 -0.3414 6.4521

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.894282367 Eh

Energy Value Units
HF -458.8942824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0214 4.8168 -0.0854 5.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5610 -38.6533 -46.9128 -4.0027 -0.3160 6.1894

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