GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF61
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497441
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: -688.768589949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9473 0.3363 -0.4741 2.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.0566 -47.7905 -47.1512 -8.0528 -2.3390 -4.2111

JOB |

Energies

Energy Value Units
SCF Done: -688.768589949 Eh
Zero-point correction 0.231832 Eh
Thermal correction to Energy 0.254700 Eh
Thermal correction to Enthalpy 0.255644 Eh
Thermal correction to Gibbs Free Energy 0.179576 Eh
Sum of electronic and zero-point Energies -688.536758 Eh
Sum of electronic and thermal Energies -688.513890 Eh
Sum of electronic and thermal Enthalpies -688.512946 Eh
Sum of electronic and thermal Free Energies -688.589014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9473 0.3363 -0.4741 2.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.0566 -47.7905 -47.1512 -8.0528 -2.3390 -4.2111

JOB |

Energies

Energy Value Units
SCF Done: -688.768589949 Eh

Energy Value Units
HF -688.7685899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9473 0.3363 -0.4741 2.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.0566 -47.7905 -47.1512 -8.0528 -2.3390 -4.2111

JOB |

Energies

Energy Value Units
SCF Done: -688.768589949 Eh

Energy Value Units
HF -688.7685899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9473 0.3363 -0.4741 2.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.0566 -47.7905 -47.1512 -8.0528 -2.3390 -4.2111

JOB |

Energies

Energy Value Units
SCF Done: -688.793087237 Eh

Energy Value Units
HF -688.7930872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7760 0.2353 -0.4957 1.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1510 -47.1775 -46.5951 -7.6544 -1.9564 -3.9856

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