GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/gas CONF30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498833
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: -458.299150242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2614 2.0996 -1.4696 3.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9097 -44.6691 -51.0554 6.8195 2.1856 -0.1786

JOB |

Energies

Energy Value Units
SCF Done: -458.299150242 Eh
Zero-point correction 0.136705 Eh
Thermal correction to Energy 0.150096 Eh
Thermal correction to Enthalpy 0.151040 Eh
Thermal correction to Gibbs Free Energy 0.097965 Eh
Sum of electronic and zero-point Energies -458.162445 Eh
Sum of electronic and thermal Energies -458.149055 Eh
Sum of electronic and thermal Enthalpies -458.148110 Eh
Sum of electronic and thermal Free Energies -458.201185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2614 2.0996 -1.4696 3.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9097 -44.6691 -51.0554 6.8195 2.1856 -0.1786

JOB |

Energies

Energy Value Units
SCF Done: -458.299150242 Eh

Energy Value Units
HF -458.2991502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2614 2.0996 -1.4696 3.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9097 -44.6691 -51.0554 6.8195 2.1856 -0.1786

JOB |

Energies

Energy Value Units
SCF Done: -458.299150242 Eh

Energy Value Units
HF -458.2991502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2614 2.0996 -1.4696 3.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9097 -44.6691 -51.0554 6.8195 2.1856 -0.1786

JOB |

Energies

Energy Value Units
SCF Done: -458.317703140 Eh

Energy Value Units
HF -458.3177031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0755 1.9339 -1.2645 3.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4671 -44.4922 -50.7113 6.3498 1.9550 -0.1469

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