GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF69
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497449
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: -688.768788204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9221 0.3336 -0.5508 2.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7874 -47.2599 -45.3838 3.1635 4.2409 -3.0497

JOB |

Energies

Energy Value Units
SCF Done: -688.768788204 Eh
Zero-point correction 0.230896 Eh
Thermal correction to Energy 0.253379 Eh
Thermal correction to Enthalpy 0.254323 Eh
Thermal correction to Gibbs Free Energy 0.178266 Eh
Sum of electronic and zero-point Energies -688.537892 Eh
Sum of electronic and thermal Energies -688.515409 Eh
Sum of electronic and thermal Enthalpies -688.514465 Eh
Sum of electronic and thermal Free Energies -688.590522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9221 0.3336 -0.5508 2.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7874 -47.2599 -45.3838 3.1635 4.2409 -3.0497

JOB |

Energies

Energy Value Units
SCF Done: -688.768788204 Eh

Energy Value Units
HF -688.7687882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9221 0.3336 -0.5508 2.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7874 -47.2599 -45.3838 3.1635 4.2409 -3.0497

JOB |

Energies

Energy Value Units
SCF Done: -688.768788204 Eh

Energy Value Units
HF -688.7687882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9221 0.3336 -0.5508 2.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7874 -47.2599 -45.3838 3.1635 4.2409 -3.0497

JOB |

Energies

Energy Value Units
SCF Done: -688.793233806 Eh

Energy Value Units
HF -688.7932338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7315 0.3788 -0.4571 1.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9472 -46.5601 -44.8502 2.7688 4.1226 -2.9473

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