GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF67
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498962
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: -459.208420804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0194 0.7134 0.0067 0.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
8.9474 -7.3501 -19.2414 -0.0018 -2.0195 -0.0566

JOB |

Energies

Energy Value Units
SCF Done: -459.208420804 Eh
Zero-point correction 0.154655 Eh
Thermal correction to Energy 0.172700 Eh
Thermal correction to Enthalpy 0.173644 Eh
Thermal correction to Gibbs Free Energy 0.105735 Eh
Sum of electronic and zero-point Energies -459.053766 Eh
Sum of electronic and thermal Energies -459.035721 Eh
Sum of electronic and thermal Enthalpies -459.034777 Eh
Sum of electronic and thermal Free Energies -459.102686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0194 0.7134 0.0067 0.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
8.9474 -7.3501 -19.2414 -0.0018 -2.0195 -0.0566

JOB |

Energies

Energy Value Units
SCF Done: -459.208420804 Eh

Energy Value Units
HF -459.2084208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0194 0.7134 0.0067 0.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
8.9474 -7.3501 -19.2414 -0.0018 -2.0195 -0.0566

JOB |

Energies

Energy Value Units
SCF Done: -459.208420804 Eh

Energy Value Units
HF -459.2084208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0194 0.7134 0.0067 0.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
8.9474 -7.3501 -19.2414 -0.0018 -2.0195 -0.0566

JOB |

Energies

Energy Value Units
SCF Done: -459.226671176 Eh

Energy Value Units
HF -459.2266712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0213 0.6874 0.0061 0.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
8.0355 -7.8898 -19.3899 -0.0012 -1.9023 -0.0555

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