GENERAL INFO

Title: /21H2O/21-agua/basicity/water CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495644
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: -1606.57465620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6581 -1.1920 4.4559 4.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9438 -135.9630 -131.8884 5.6515 -9.5289 -8.2363

JOB |

Energies

Energy Value Units
SCF Done: -1606.57465620 Eh
Zero-point correction 0.534958 Eh
Thermal correction to Energy 0.586550 Eh
Thermal correction to Enthalpy 0.587494 Eh
Thermal correction to Gibbs Free Energy 0.451882 Eh
Sum of electronic and zero-point Energies -1606.039698 Eh
Sum of electronic and thermal Energies -1605.988106 Eh
Sum of electronic and thermal Enthalpies -1605.987162 Eh
Sum of electronic and thermal Free Energies -1606.122774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6581 -1.1920 4.4559 4.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9438 -135.9630 -131.8884 5.6514 -9.5289 -8.2363

JOB |

Energies

Energy Value Units
SCF Done: -1606.57465620 Eh

Energy Value Units
HF -1606.5746562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6581 -1.1920 4.4559 4.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9438 -135.9630 -131.8884 5.6515 -9.5289 -8.2363

JOB |

Energies

Energy Value Units
SCF Done: -1606.57465620 Eh

Energy Value Units
HF -1606.5746562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6581 -1.1920 4.4559 4.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9438 -135.9630 -131.8884 5.6515 -9.5289 -8.2363

JOB |

Energies

Energy Value Units
SCF Done: -1606.63133245 Eh

Energy Value Units
HF -1606.6313324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7918 -1.2611 4.4043 4.9192

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6890 -133.5248 -129.8581 5.1211 -9.3296 -7.9364

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