GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF84
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498984
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: -459.209289646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0233 0.4945 -0.4014 0.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8165 -1.4204 -28.1867 -1.2394 -0.1083 1.2278

JOB |

Energies

Energy Value Units
SCF Done: -459.209289646 Eh
Zero-point correction 0.156589 Eh
Thermal correction to Energy 0.174420 Eh
Thermal correction to Enthalpy 0.175364 Eh
Thermal correction to Gibbs Free Energy 0.107623 Eh
Sum of electronic and zero-point Energies -459.052700 Eh
Sum of electronic and thermal Energies -459.034870 Eh
Sum of electronic and thermal Enthalpies -459.033926 Eh
Sum of electronic and thermal Free Energies -459.101667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0233 0.4945 -0.4014 0.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8165 -1.4204 -28.1867 -1.2394 -0.1083 1.2278

JOB |

Energies

Energy Value Units
SCF Done: -459.209289646 Eh

Energy Value Units
HF -459.2092896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0233 0.4945 -0.4014 0.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8165 -1.4204 -28.1867 -1.2394 -0.1083 1.2278

JOB |

Energies

Energy Value Units
SCF Done: -459.209289646 Eh

Energy Value Units
HF -459.2092896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0233 0.4945 -0.4014 0.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8165 -1.4204 -28.1867 -1.2394 -0.1083 1.2278

JOB |

Energies

Energy Value Units
SCF Done: -459.227468379 Eh

Energy Value Units
HF -459.2274684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0278 0.5268 -0.3942 0.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
18.7123 -2.0587 -28.1814 -1.2333 -0.1350 1.1588

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