GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF85
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497508
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H19O9
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: 1 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: -688.767648527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9715 -2.2426 -1.5373 2.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.9180 -39.2035 -49.5578 11.2548 6.0120 3.0881

JOB |

Energies

Energy Value Units
SCF Done: -688.767648527 Eh
Zero-point correction 0.231162 Eh
Thermal correction to Energy 0.254476 Eh
Thermal correction to Enthalpy 0.255420 Eh
Thermal correction to Gibbs Free Energy 0.177140 Eh
Sum of electronic and zero-point Energies -688.536487 Eh
Sum of electronic and thermal Energies -688.513172 Eh
Sum of electronic and thermal Enthalpies -688.512228 Eh
Sum of electronic and thermal Free Energies -688.590508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9715 -2.2426 -1.5373 2.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.9180 -39.2035 -49.5578 11.2548 6.0120 3.0881

JOB |

Energies

Energy Value Units
SCF Done: -688.767648527 Eh

Energy Value Units
HF -688.7676485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9715 -2.2426 -1.5373 2.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.9180 -39.2035 -49.5578 11.2548 6.0120 3.0881

JOB |

Energies

Energy Value Units
SCF Done: -688.767648527 Eh

Energy Value Units
HF -688.7676485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9715 -2.2426 -1.5373 2.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.9180 -39.2035 -49.5578 11.2548 6.0120 3.0881

JOB |

Energies

Energy Value Units
SCF Done: -688.792000615 Eh

Energy Value Units
HF -688.7920006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8841 -2.1265 -1.3146 2.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.9036 -38.9256 -48.9208 10.7336 5.7482 3.0167

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