GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497381
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: -688.768515053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6265 -0.0406 0.9110 5.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0574 -45.8428 -34.2022 -13.8834 3.3079 3.2991

JOB |

Energies

Energy Value Units
SCF Done: -688.768515053 Eh
Zero-point correction 0.232019 Eh
Thermal correction to Energy 0.254799 Eh
Thermal correction to Enthalpy 0.255743 Eh
Thermal correction to Gibbs Free Energy 0.180352 Eh
Sum of electronic and zero-point Energies -688.536496 Eh
Sum of electronic and thermal Energies -688.513716 Eh
Sum of electronic and thermal Enthalpies -688.512772 Eh
Sum of electronic and thermal Free Energies -688.588164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6265 -0.0406 0.9110 5.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0574 -45.8428 -34.2023 -13.8834 3.3079 3.2991

JOB |

Energies

Energy Value Units
SCF Done: -688.768515053 Eh

Energy Value Units
HF -688.7685151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6265 -0.0406 0.9110 5.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0574 -45.8428 -34.2022 -13.8834 3.3079 3.2991

JOB |

Energies

Energy Value Units
SCF Done: -688.768515053 Eh

Energy Value Units
HF -688.7685151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6265 -0.0406 0.9110 5.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0574 -45.8428 -34.2022 -13.8834 3.3079 3.2991

JOB |

Energies

Energy Value Units
SCF Done: -688.792855638 Eh

Energy Value Units
HF -688.7928556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5334 -0.0989 0.8837 5.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7544 -45.1518 -34.0851 -13.3030 3.2387 3.1029

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