GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497330
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: -688.767831115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5934 1.3417 -1.2165 5.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5341 -25.4052 -57.2381 -2.1319 4.9987 14.4189

JOB |

Energies

Energy Value Units
SCF Done: -688.767831115 Eh
Zero-point correction 0.231929 Eh
Thermal correction to Energy 0.255016 Eh
Thermal correction to Enthalpy 0.255961 Eh
Thermal correction to Gibbs Free Energy 0.180107 Eh
Sum of electronic and zero-point Energies -688.535902 Eh
Sum of electronic and thermal Energies -688.512815 Eh
Sum of electronic and thermal Enthalpies -688.511870 Eh
Sum of electronic and thermal Free Energies -688.587724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5934 1.3417 -1.2165 5.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5341 -25.4052 -57.2381 -2.1319 4.9987 14.4189

JOB |

Energies

Energy Value Units
SCF Done: -688.767831115 Eh

Energy Value Units
HF -688.7678311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5934 1.3417 -1.2165 5.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5341 -25.4052 -57.2381 -2.1319 4.9987 14.4189

JOB |

Energies

Energy Value Units
SCF Done: -688.767831115 Eh

Energy Value Units
HF -688.7678311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5934 1.3417 -1.2165 5.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5341 -25.4052 -57.2381 -2.1319 4.9987 14.4189

JOB |

Energies

Energy Value Units
SCF Done: -688.791971252 Eh

Energy Value Units
HF -688.7919713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4665 1.3158 -1.2397 5.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9819 -25.5741 -56.4039 -1.7313 4.7713 14.0090

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