GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF86
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498988
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13O6
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: -459.209289646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0191 0.4989 -0.4025 0.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
19.7941 -1.4017 -28.1839 -1.2514 -0.0828 1.2269

JOB |

Energies

Energy Value Units
SCF Done: -459.209289646 Eh
Zero-point correction 0.156584 Eh
Thermal correction to Energy 0.174420 Eh
Thermal correction to Enthalpy 0.175364 Eh
Thermal correction to Gibbs Free Energy 0.107612 Eh
Sum of electronic and zero-point Energies -459.052705 Eh
Sum of electronic and thermal Energies -459.034870 Eh
Sum of electronic and thermal Enthalpies -459.033926 Eh
Sum of electronic and thermal Free Energies -459.101678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0191 0.4989 -0.4025 0.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
19.7941 -1.4017 -28.1839 -1.2514 -0.0828 1.2269

JOB |

Energies

Energy Value Units
SCF Done: -459.209289646 Eh

Energy Value Units
HF -459.2092896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0191 0.4989 -0.4025 0.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
19.7941 -1.4017 -28.1839 -1.2514 -0.0828 1.2269

JOB |

Energies

Energy Value Units
SCF Done: -459.209289646 Eh

Energy Value Units
HF -459.2092896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0191 0.4989 -0.4025 0.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
19.7941 -1.4017 -28.1839 -1.2514 -0.0828 1.2269

JOB |

Energies

Energy Value Units
SCF Done: -459.227467845 Eh

Energy Value Units
HF -459.2274678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0239 0.5309 -0.3952 0.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
18.6889 -2.0397 -28.1787 -1.2442 -0.1112 1.1577

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