GENERAL INFO

Title: /21H2O/21-agua/basicity/water CONF20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495661
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: -1606.57480430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5718 2.5417 -5.7991 7.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5404 -141.7941 -112.5571 1.6415 13.5163 -10.8229

JOB |

Energies

Energy Value Units
SCF Done: -1606.57480430 Eh
Zero-point correction 0.535284 Eh
Thermal correction to Energy 0.586678 Eh
Thermal correction to Enthalpy 0.587622 Eh
Thermal correction to Gibbs Free Energy 0.453018 Eh
Sum of electronic and zero-point Energies -1606.039520 Eh
Sum of electronic and thermal Energies -1605.988126 Eh
Sum of electronic and thermal Enthalpies -1605.987182 Eh
Sum of electronic and thermal Free Energies -1606.121787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5718 2.5417 -5.7991 7.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5404 -141.7941 -112.5571 1.6415 13.5163 -10.8229

JOB |

Energies

Energy Value Units
SCF Done: -1606.57480429 Eh

Energy Value Units
HF -1606.5748043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5718 2.5417 -5.7991 7.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5403 -141.7941 -112.5571 1.6415 13.5163 -10.8229

JOB |

Energies

Energy Value Units
SCF Done: -1606.57480429 Eh

Energy Value Units
HF -1606.5748043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5718 2.5417 -5.7991 7.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5403 -141.7941 -112.5571 1.6415 13.5163 -10.8229

JOB |

Energies

Energy Value Units
SCF Done: -1606.63110737 Eh

Energy Value Units
HF -1606.6311074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6911 2.4300 -5.7893 7.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7288 -139.4104 -111.3340 1.3371 12.9682 -10.5098

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