GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF99
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497510
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: -688.766945256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9901 -1.7536 6.4305 6.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1908 -46.9485 -45.6461 -4.7995 7.7654 1.5870

JOB |

Energies

Energy Value Units
SCF Done: -688.766945256 Eh
Zero-point correction 0.231099 Eh
Thermal correction to Energy 0.253517 Eh
Thermal correction to Enthalpy 0.254461 Eh
Thermal correction to Gibbs Free Energy 0.179929 Eh
Sum of electronic and zero-point Energies -688.535847 Eh
Sum of electronic and thermal Energies -688.513428 Eh
Sum of electronic and thermal Enthalpies -688.512484 Eh
Sum of electronic and thermal Free Energies -688.587016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9901 -1.7536 6.4305 6.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1908 -46.9485 -45.6461 -4.7995 7.7654 1.5870

JOB |

Energies

Energy Value Units
SCF Done: -688.766945256 Eh

Energy Value Units
HF -688.7669453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9901 -1.7536 6.4305 6.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1908 -46.9485 -45.6461 -4.7995 7.7654 1.5870

JOB |

Energies

Energy Value Units
SCF Done: -688.766945256 Eh

Energy Value Units
HF -688.7669453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9901 -1.7536 6.4305 6.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1908 -46.9485 -45.6461 -4.7995 7.7654 1.5870

JOB |

Energies

Energy Value Units
SCF Done: -688.791250118 Eh

Energy Value Units
HF -688.7912501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0468 -1.7965 6.0756 6.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1888 -46.1830 -45.1785 -4.7924 7.4107 1.5241

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