GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497379
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: -688.775273989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9133 0.1688 3.2637 8.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8031 -44.7991 -43.2614 5.1792 11.1648 -11.3958

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Energies

Energy Value Units
SCF Done: -688.775273989 Eh
Zero-point correction 0.233460 Eh
Thermal correction to Energy 0.254948 Eh
Thermal correction to Enthalpy 0.255892 Eh
Thermal correction to Gibbs Free Energy 0.186029 Eh
Sum of electronic and zero-point Energies -688.541814 Eh
Sum of electronic and thermal Energies -688.520326 Eh
Sum of electronic and thermal Enthalpies -688.519382 Eh
Sum of electronic and thermal Free Energies -688.589245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9133 0.1688 3.2637 8.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8031 -44.7991 -43.2614 5.1792 11.1648 -11.3958

JOB |

Energies

Energy Value Units
SCF Done: -688.775273989 Eh

Energy Value Units
HF -688.775274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9133 0.1688 3.2637 8.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8031 -44.7991 -43.2614 5.1792 11.1648 -11.3958

JOB |

Energies

Energy Value Units
SCF Done: -688.775273989 Eh

Energy Value Units
HF -688.775274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9133 0.1688 3.2637 8.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8031 -44.7991 -43.2614 5.1792 11.1648 -11.3958

JOB |

Energies

Energy Value Units
SCF Done: -688.799352956 Eh

Energy Value Units
HF -688.799353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5773 0.0230 3.1547 8.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4091 -44.1903 -42.7864 5.0726 10.7594 -11.0402

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