GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF88
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498992
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: -459.209289672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0233 0.4967 -0.4029 0.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8180 -1.4191 -28.1840 -1.2571 -0.0923 1.2316

JOB |

Energies

Energy Value Units
SCF Done: -459.209289673 Eh
Zero-point correction 0.156585 Eh
Thermal correction to Energy 0.174419 Eh
Thermal correction to Enthalpy 0.175363 Eh
Thermal correction to Gibbs Free Energy 0.107590 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 -459.101699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0233 0.4967 -0.4029 0.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8179 -1.4191 -28.1840 -1.2571 -0.0923 1.2316

JOB |

Energies

Energy Value Units
SCF Done: -459.209289673 Eh

Energy Value Units
HF -459.2092897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0233 0.4967 -0.4029 0.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8180 -1.4191 -28.1840 -1.2571 -0.0923 1.2316

JOB |

Energies

Energy Value Units
SCF Done: -459.209289673 Eh

Energy Value Units
HF -459.2092897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0233 0.4967 -0.4029 0.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8180 -1.4191 -28.1840 -1.2571 -0.0923 1.2316

JOB |

Energies

Energy Value Units
SCF Done: -459.227467298 Eh

Energy Value Units
HF -459.2274673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0279 0.5288 -0.3956 0.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
18.7136 -2.0566 -28.1791 -1.2496 -0.1204 1.1624

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