GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497403
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: -688.766905617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0681 -0.3773 -2.3675 3.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.4648 -27.7049 -54.3331 -4.6806 -3.2569 -9.4744

JOB |

Energies

Energy Value Units
SCF Done: -688.766905617 Eh
Zero-point correction 0.231908 Eh
Thermal correction to Energy 0.254757 Eh
Thermal correction to Enthalpy 0.255701 Eh
Thermal correction to Gibbs Free Energy 0.179638 Eh
Sum of electronic and zero-point Energies -688.534997 Eh
Sum of electronic and thermal Energies -688.512149 Eh
Sum of electronic and thermal Enthalpies -688.511205 Eh
Sum of electronic and thermal Free Energies -688.587268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0681 -0.3773 -2.3675 3.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.4648 -27.7049 -54.3331 -4.6806 -3.2569 -9.4744

JOB |

Energies

Energy Value Units
SCF Done: -688.766905617 Eh

Energy Value Units
HF -688.7669056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0681 -0.3773 -2.3675 3.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.4648 -27.7049 -54.3331 -4.6806 -3.2569 -9.4744

JOB |

Energies

Energy Value Units
SCF Done: -688.766905617 Eh

Energy Value Units
HF -688.7669056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0681 -0.3773 -2.3675 3.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.4648 -27.7049 -54.3331 -4.6806 -3.2569 -9.4744

JOB |

Energies

Energy Value Units
SCF Done: -688.791512909 Eh

Energy Value Units
HF -688.7915129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9859 -0.2739 -2.1467 3.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.9581 -27.7063 -53.5567 -4.4692 -3.1336 -9.1116

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