GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF80
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498976
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: -459.209367368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5847 0.6634 0.6152 1.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
30.3420 -10.2747 -29.7789 -0.5064 -3.3684 0.9694

JOB |

Energies

Energy Value Units
SCF Done: -459.209367368 Eh
Zero-point correction 0.156787 Eh
Thermal correction to Energy 0.174454 Eh
Thermal correction to Enthalpy 0.175398 Eh
Thermal correction to Gibbs Free Energy 0.108078 Eh
Sum of electronic and zero-point Energies -459.052580 Eh
Sum of electronic and thermal Energies -459.034913 Eh
Sum of electronic and thermal Enthalpies -459.033969 Eh
Sum of electronic and thermal Free Energies -459.101289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5847 0.6634 0.6152 1.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
30.3420 -10.2747 -29.7789 -0.5064 -3.3684 0.9694

JOB |

Energies

Energy Value Units
SCF Done: -459.209367368 Eh

Energy Value Units
HF -459.2093674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5847 0.6634 0.6152 1.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
30.3420 -10.2747 -29.7789 -0.5064 -3.3684 0.9694

JOB |

Energies

Energy Value Units
SCF Done: -459.209367368 Eh

Energy Value Units
HF -459.2093674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5847 0.6634 0.6152 1.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
30.3420 -10.2747 -29.7789 -0.5064 -3.3684 0.9694

JOB |

Energies

Energy Value Units
SCF Done: -459.227572930 Eh

Energy Value Units
HF -459.2275729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5504 0.6903 0.5845 1.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
28.8824 -10.6880 -29.6853 -0.5315 -3.2739 0.9083

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