GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/gas CONF21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498827
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: -458.300783461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3337 -1.4447 -0.7341 1.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8630 -54.6397 -51.7013 4.4483 -0.2623 3.4615

JOB |

Energies

Energy Value Units
SCF Done: -458.300783461 Eh
Zero-point correction 0.138610 Eh
Thermal correction to Energy 0.151734 Eh
Thermal correction to Enthalpy 0.152679 Eh
Thermal correction to Gibbs Free Energy 0.100534 Eh
Sum of electronic and zero-point Energies -458.162174 Eh
Sum of electronic and thermal Energies -458.149049 Eh
Sum of electronic and thermal Enthalpies -458.148105 Eh
Sum of electronic and thermal Free Energies -458.200249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3337 -1.4447 -0.7341 1.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8630 -54.6397 -51.7013 4.4483 -0.2623 3.4615

JOB |

Energies

Energy Value Units
SCF Done: -458.300783461 Eh

Energy Value Units
HF -458.3007835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3337 -1.4447 -0.7341 1.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8630 -54.6397 -51.7013 4.4483 -0.2623 3.4615

JOB |

Energies

Energy Value Units
SCF Done: -458.300783461 Eh

Energy Value Units
HF -458.3007835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3337 -1.4447 -0.7341 1.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8630 -54.6397 -51.7013 4.4483 -0.2623 3.4615

JOB |

Energies

Energy Value Units
SCF Done: -458.319791641 Eh

Energy Value Units
HF -458.3197916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3405 -1.2703 -0.6137 1.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8522 -54.1351 -51.1117 4.1943 -0.2147 3.1829

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