GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497334
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: -688.766533234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5866 1.4918 1.0397 6.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
1.8444 -44.9530 -49.5810 6.1328 -16.1840 2.5187

JOB |

Energies

Energy Value Units
SCF Done: -688.766533234 Eh
Zero-point correction 0.231811 Eh
Thermal correction to Energy 0.254776 Eh
Thermal correction to Enthalpy 0.255721 Eh
Thermal correction to Gibbs Free Energy 0.179094 Eh
Sum of electronic and zero-point Energies -688.534722 Eh
Sum of electronic and thermal Energies -688.511757 Eh
Sum of electronic and thermal Enthalpies -688.510813 Eh
Sum of electronic and thermal Free Energies -688.587439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5866 1.4918 1.0397 6.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
1.8443 -44.9531 -49.5810 6.1327 -16.1840 2.5187

JOB |

Energies

Energy Value Units
SCF Done: -688.766533234 Eh

Energy Value Units
HF -688.7665332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5866 1.4918 1.0397 6.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
1.8443 -44.9530 -49.5810 6.1328 -16.1840 2.5187

JOB |

Energies

Energy Value Units
SCF Done: -688.766533234 Eh

Energy Value Units
HF -688.7665332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5866 1.4918 1.0397 6.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
1.8443 -44.9530 -49.5810 6.1328 -16.1840 2.5187

JOB |

Energies

Energy Value Units
SCF Done: -688.790935869 Eh

Energy Value Units
HF -688.7909359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3811 1.4926 1.0389 6.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
0.9834 -44.5125 -48.9400 5.7030 -15.6595 2.5052

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