GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/gas CONF10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498813
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11O6
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: -458.300288205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2400 0.8203 -0.0109 3.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1814 -57.8063 -52.3418 -0.7778 2.0169 -0.2482

JOB |

Energies

Energy Value Units
SCF Done: -458.300288205 Eh
Zero-point correction 0.137434 Eh
Thermal correction to Energy 0.150596 Eh
Thermal correction to Enthalpy 0.151540 Eh
Thermal correction to Gibbs Free Energy 0.098672 Eh
Sum of electronic and zero-point Energies -458.162854 Eh
Sum of electronic and thermal Energies -458.149692 Eh
Sum of electronic and thermal Enthalpies -458.148748 Eh
Sum of electronic and thermal Free Energies -458.201616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2400 0.8203 -0.0109 3.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1814 -57.8063 -52.3418 -0.7778 2.0169 -0.2482

JOB |

Energies

Energy Value Units
SCF Done: -458.300288205 Eh

Energy Value Units
HF -458.3002882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2400 0.8203 -0.0109 3.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1814 -57.8063 -52.3418 -0.7778 2.0169 -0.2482

JOB |

Energies

Energy Value Units
SCF Done: -458.300288205 Eh

Energy Value Units
HF -458.3002882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2400 0.8203 -0.0109 3.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1814 -57.8063 -52.3418 -0.7778 2.0169 -0.2482

JOB |

Energies

Energy Value Units
SCF Done: -458.319620369 Eh

Energy Value Units
HF -458.3196204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9222 0.7025 -0.0706 3.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7028 -57.1175 -51.7701 -0.8002 1.7788 -0.2852

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