GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497419
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: -688.772957506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2138 3.0339 -0.0229 3.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0141 -37.5378 -45.8640 -0.8749 -0.1123 18.2309

JOB |

Energies

Energy Value Units
SCF Done: -688.772957506 Eh
Zero-point correction 0.232617 Eh
Thermal correction to Energy 0.254689 Eh
Thermal correction to Enthalpy 0.255633 Eh
Thermal correction to Gibbs Free Energy 0.182937 Eh
Sum of electronic and zero-point Energies -688.540341 Eh
Sum of electronic and thermal Energies -688.518269 Eh
Sum of electronic and thermal Enthalpies -688.517324 Eh
Sum of electronic and thermal Free Energies -688.590020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2138 3.0339 -0.0229 3.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0141 -37.5378 -45.8640 -0.8749 -0.1123 18.2309

JOB |

Energies

Energy Value Units
SCF Done: -688.772957506 Eh

Energy Value Units
HF -688.7729575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2138 3.0339 -0.0229 3.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0141 -37.5378 -45.8640 -0.8749 -0.1123 18.2309

JOB |

Energies

Energy Value Units
SCF Done: -688.772957506 Eh

Energy Value Units
HF -688.7729575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2138 3.0339 -0.0229 3.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0141 -37.5378 -45.8640 -0.8749 -0.1123 18.2309

JOB |

Energies

Energy Value Units
SCF Done: -688.797204190 Eh

Energy Value Units
HF -688.7972042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2966 2.8100 0.0442 2.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7739 -37.2220 -45.3819 -0.7117 -0.0313 17.5929

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