GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497373
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: -688.767050537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7112 -1.1846 -0.0452 1.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7545 -41.9158 -50.2665 -14.2043 15.6097 -9.7378

JOB |

Energies

Energy Value Units
SCF Done: -688.767050537 Eh
Zero-point correction 0.232035 Eh
Thermal correction to Energy 0.254786 Eh
Thermal correction to Enthalpy 0.255730 Eh
Thermal correction to Gibbs Free Energy 0.180133 Eh
Sum of electronic and zero-point Energies -688.535016 Eh
Sum of electronic and thermal Energies -688.512265 Eh
Sum of electronic and thermal Enthalpies -688.511320 Eh
Sum of electronic and thermal Free Energies -688.586917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7112 -1.1846 -0.0452 1.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7545 -41.9158 -50.2665 -14.2043 15.6098 -9.7378

JOB |

Energies

Energy Value Units
SCF Done: -688.767050537 Eh

Energy Value Units
HF -688.7670505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7112 -1.1846 -0.0452 1.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7545 -41.9158 -50.2665 -14.2043 15.6097 -9.7378

JOB |

Energies

Energy Value Units
SCF Done: -688.767050537 Eh

Energy Value Units
HF -688.7670505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7112 -1.1846 -0.0452 1.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7545 -41.9158 -50.2665 -14.2043 15.6097 -9.7378

JOB |

Energies

Energy Value Units
SCF Done: -688.791605589 Eh

Energy Value Units
HF -688.7916056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6005 -1.0785 -0.0326 1.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2187 -41.6344 -49.5949 -13.8122 14.7922 -9.3367

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