GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF77
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497453
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: -688.768807554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7791 -3.9883 -3.6866 6.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.6366 -51.6120 -37.5526 -4.2555 -7.6396 -3.0636

JOB |

Energies

Energy Value Units
SCF Done: -688.768807554 Eh
Zero-point correction 0.231193 Eh
Thermal correction to Energy 0.254424 Eh
Thermal correction to Enthalpy 0.255368 Eh
Thermal correction to Gibbs Free Energy 0.178146 Eh
Sum of electronic and zero-point Energies -688.537615 Eh
Sum of electronic and thermal Energies -688.514384 Eh
Sum of electronic and thermal Enthalpies -688.513440 Eh
Sum of electronic and thermal Free Energies -688.590661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7791 -3.9883 -3.6866 6.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.6366 -51.6120 -37.5526 -4.2555 -7.6396 -3.0636

JOB |

Energies

Energy Value Units
SCF Done: -688.768807554 Eh

Energy Value Units
HF -688.7688076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7791 -3.9883 -3.6866 6.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.6366 -51.6120 -37.5526 -4.2555 -7.6396 -3.0636

JOB |

Energies

Energy Value Units
SCF Done: -688.768807554 Eh

Energy Value Units
HF -688.7688076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7791 -3.9883 -3.6866 6.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.6366 -51.6120 -37.5526 -4.2555 -7.6396 -3.0636

JOB |

Energies

Energy Value Units
SCF Done: -688.793222444 Eh

Energy Value Units
HF -688.7932224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5989 -3.8024 -3.4882 5.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.2215 -50.8685 -37.2396 -4.0164 -7.2638 -2.9485

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