GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497377
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: -688.765783484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6533 -1.8915 -1.6165 5.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
23.0958 -50.0848 -48.3889 8.0606 1.7004 -16.4384

JOB |

Energies

Energy Value Units
SCF Done: -688.765783484 Eh
Zero-point correction 0.230878 Eh
Thermal correction to Energy 0.254371 Eh
Thermal correction to Enthalpy 0.255315 Eh
Thermal correction to Gibbs Free Energy 0.177462 Eh
Sum of electronic and zero-point Energies -688.534906 Eh
Sum of electronic and thermal Energies -688.511413 Eh
Sum of electronic and thermal Enthalpies -688.510469 Eh
Sum of electronic and thermal Free Energies -688.588321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6533 -1.8915 -1.6165 5.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
23.0958 -50.0848 -48.3890 8.0606 1.7004 -16.4384

JOB |

Energies

Energy Value Units
SCF Done: -688.765783484 Eh

Energy Value Units
HF -688.7657835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6533 -1.8915 -1.6165 5.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
23.0958 -50.0848 -48.3889 8.0606 1.7004 -16.4384

JOB |

Energies

Energy Value Units
SCF Done: -688.765783484 Eh

Energy Value Units
HF -688.7657835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6533 -1.8915 -1.6165 5.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
23.0958 -50.0848 -48.3889 8.0606 1.7004 -16.4384

JOB |

Energies

Energy Value Units
SCF Done: -688.790120753 Eh

Energy Value Units
HF -688.7901208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2844 -1.7422 -1.5789 4.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
22.2297 -49.4976 -47.9127 7.8223 1.5676 -15.9128

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