GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497415
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: -688.772973388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2461 2.7230 0.3459 3.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.0610 -65.2421 -35.7177 -1.4055 9.4281 -2.8312

JOB |

Energies

Energy Value Units
SCF Done: -688.772973388 Eh
Zero-point correction 0.233012 Eh
Thermal correction to Energy 0.255116 Eh
Thermal correction to Enthalpy 0.256060 Eh
Thermal correction to Gibbs Free Energy 0.183694 Eh
Sum of electronic and zero-point Energies -688.539962 Eh
Sum of electronic and thermal Energies -688.517857 Eh
Sum of electronic and thermal Enthalpies -688.516913 Eh
Sum of electronic and thermal Free Energies -688.589280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2461 2.7230 0.3459 3.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.0610 -65.2421 -35.7177 -1.4055 9.4281 -2.8312

JOB |

Energies

Energy Value Units
SCF Done: -688.772973388 Eh

Energy Value Units
HF -688.7729734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2461 2.7230 0.3459 3.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.0610 -65.2421 -35.7177 -1.4055 9.4281 -2.8312

JOB |

Energies

Energy Value Units
SCF Done: -688.772973388 Eh

Energy Value Units
HF -688.7729734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2461 2.7230 0.3459 3.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.0610 -65.2421 -35.7177 -1.4055 9.4281 -2.8312

JOB |

Energies

Energy Value Units
SCF Done: -688.797070022 Eh

Energy Value Units
HF -688.79707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1665 2.5081 0.2381 3.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.2514 -64.1185 -35.5268 -1.4062 9.2147 -2.6981

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