GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497498
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

JOB |

Energies

Energy Value Units
SCF Done: -688.662481343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1839 2.5239 -2.6354 3.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1241 -29.8043 -47.8861 -1.4197 -0.8268 -0.4120

JOB |

Energies

Energy Value Units
SCF Done: -688.662481343 Eh
Zero-point correction 0.238444 Eh
Thermal correction to Energy 0.260260 Eh
Thermal correction to Enthalpy 0.261204 Eh
Thermal correction to Gibbs Free Energy 0.187958 Eh
Sum of electronic and zero-point Energies -688.424038 Eh
Sum of electronic and thermal Energies -688.402222 Eh
Sum of electronic and thermal Enthalpies -688.401277 Eh
Sum of electronic and thermal Free Energies -688.474524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1839 2.5239 -2.6354 3.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1241 -29.8043 -47.8861 -1.4197 -0.8268 -0.4120

JOB |

Energies

Energy Value Units
SCF Done: -688.662481343 Eh

Energy Value Units
HF -688.6624813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1839 2.5239 -2.6354 3.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1241 -29.8043 -47.8862 -1.4197 -0.8268 -0.4120

JOB |

Energies

Energy Value Units
SCF Done: -688.662481343 Eh

Energy Value Units
HF -688.6624813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1839 2.5239 -2.6354 3.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1241 -29.8043 -47.8862 -1.4197 -0.8268 -0.4120

JOB |

Energies

Energy Value Units
SCF Done: -688.689004059 Eh

Energy Value Units
HF -688.6890041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1126 2.2902 -2.4732 3.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.4426 -29.8060 -47.4406 -1.0847 -0.6603 -0.3716

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