GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF78
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498972
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: -459.209367375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5860 0.6642 0.6149 1.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
30.3437 -10.2756 -29.7800 -0.5032 -3.3725 0.9707

JOB |

Energies

Energy Value Units
SCF Done: -459.209367375 Eh
Zero-point correction 0.156782 Eh
Thermal correction to Energy 0.174454 Eh
Thermal correction to Enthalpy 0.175398 Eh
Thermal correction to Gibbs Free Energy 0.108057 Eh
Sum of electronic and zero-point Energies -459.052585 Eh
Sum of electronic and thermal Energies -459.034914 Eh
Sum of electronic and thermal Enthalpies -459.033970 Eh
Sum of electronic and thermal Free Energies -459.101310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5860 0.6642 0.6149 1.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
30.3437 -10.2756 -29.7800 -0.5032 -3.3725 0.9707

JOB |

Energies

Energy Value Units
SCF Done: -459.209367375 Eh

Energy Value Units
HF -459.2093674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5860 0.6642 0.6149 1.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
30.3437 -10.2756 -29.7800 -0.5032 -3.3725 0.9707

JOB |

Energies

Energy Value Units
SCF Done: -459.209367375 Eh

Energy Value Units
HF -459.2093674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5860 0.6642 0.6149 1.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
30.3437 -10.2756 -29.7800 -0.5032 -3.3725 0.9707

JOB |

Energies

Energy Value Units
SCF Done: -459.227571951 Eh

Energy Value Units
HF -459.227572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5517 0.6910 0.5842 1.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
28.8841 -10.6888 -29.6864 -0.5285 -3.2777 0.9094

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