GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF84
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497506
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: -688.768568351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6517 -5.9186 -1.0992 6.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
14.3968 -55.8837 -46.7047 4.1033 -5.8102 -8.8607

JOB |

Energies

Energy Value Units
SCF Done: -688.768568351 Eh
Zero-point correction 0.232356 Eh
Thermal correction to Energy 0.255329 Eh
Thermal correction to Enthalpy 0.256273 Eh
Thermal correction to Gibbs Free Energy 0.181063 Eh
Sum of electronic and zero-point Energies -688.536212 Eh
Sum of electronic and thermal Energies -688.513240 Eh
Sum of electronic and thermal Enthalpies -688.512295 Eh
Sum of electronic and thermal Free Energies -688.587505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6517 -5.9186 -1.0992 6.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
14.3968 -55.8837 -46.7047 4.1033 -5.8103 -8.8607

JOB |

Energies

Energy Value Units
SCF Done: -688.768568351 Eh

Energy Value Units
HF -688.7685684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6517 -5.9186 -1.0992 6.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
14.3968 -55.8837 -46.7047 4.1033 -5.8102 -8.8607

JOB |

Energies

Energy Value Units
SCF Done: -688.768568351 Eh

Energy Value Units
HF -688.7685684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6517 -5.9186 -1.0992 6.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
14.3968 -55.8837 -46.7047 4.1033 -5.8102 -8.8607

JOB |

Energies

Energy Value Units
SCF Done: -688.792609266 Eh

Energy Value Units
HF -688.7926093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6109 -5.8003 -1.0112 6.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
13.4711 -55.0573 -46.2394 4.0469 -5.5639 -8.6133

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