GENERAL INFO

Title: /21H2O/21-agua/basicity/water CONF32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495649
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H43O21
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: -1606.57480308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7231 2.0747 -6.4500 8.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0530 -142.7125 -111.5208 2.2647 13.1846 -8.9191

JOB |

Energies

Energy Value Units
SCF Done: -1606.57480308 Eh
Zero-point correction 0.534179 Eh
Thermal correction to Energy 0.585952 Eh
Thermal correction to Enthalpy 0.586897 Eh
Thermal correction to Gibbs Free Energy 0.450771 Eh
Sum of electronic and zero-point Energies -1606.040624 Eh
Sum of electronic and thermal Energies -1605.988851 Eh
Sum of electronic and thermal Enthalpies -1605.987906 Eh
Sum of electronic and thermal Free Energies -1606.124033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7231 2.0747 -6.4500 8.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0530 -142.7124 -111.5208 2.2647 13.1846 -8.9191

JOB |

Energies

Energy Value Units
SCF Done: -1606.57480308 Eh

Energy Value Units
HF -1606.5748031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7231 2.0747 -6.4500 8.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0530 -142.7125 -111.5208 2.2647 13.1846 -8.9191

JOB |

Energies

Energy Value Units
SCF Done: -1606.57480308 Eh

Energy Value Units
HF -1606.5748031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7231 2.0747 -6.4500 8.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0530 -142.7125 -111.5208 2.2647 13.1846 -8.9191

JOB |

Energies

Energy Value Units
SCF Done: -1606.63107321 Eh

Energy Value Units
HF -1606.6310732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8356 1.9715 -6.4241 8.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3218 -140.3099 -110.3087 1.9379 12.6370 -8.6776

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