GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/gas CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498845
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: -458.300233273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2133 0.4790 0.1171 3.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4994 -58.7919 -52.7776 1.1443 -2.9403 -1.4049

JOB |

Energies

Energy Value Units
SCF Done: -458.300233273 Eh
Zero-point correction 0.137371 Eh
Thermal correction to Energy 0.150542 Eh
Thermal correction to Enthalpy 0.151486 Eh
Thermal correction to Gibbs Free Energy 0.098505 Eh
Sum of electronic and zero-point Energies -458.162862 Eh
Sum of electronic and thermal Energies -458.149691 Eh
Sum of electronic and thermal Enthalpies -458.148747 Eh
Sum of electronic and thermal Free Energies -458.201728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2133 0.4790 0.1171 3.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4994 -58.7919 -52.7776 1.1443 -2.9403 -1.4049

JOB |

Energies

Energy Value Units
SCF Done: -458.300233273 Eh

Energy Value Units
HF -458.3002333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2133 0.4790 0.1171 3.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4994 -58.7919 -52.7776 1.1443 -2.9403 -1.4049

JOB |

Energies

Energy Value Units
SCF Done: -458.300233273 Eh

Energy Value Units
HF -458.3002333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2133 0.4790 0.1171 3.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4994 -58.7919 -52.7776 1.1443 -2.9403 -1.4049

JOB |

Energies

Energy Value Units
SCF Done: -458.319750616 Eh

Energy Value Units
HF -458.3197506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8835 0.3834 0.0462 2.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0863 -57.9304 -52.1964 1.1253 -2.6702 -1.3361

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