GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF81
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498978
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: -459.209289649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0210 0.4961 -0.4014 0.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8207 -1.4166 -28.1857 -1.2366 -0.1048 1.2300

JOB |

Energies

Energy Value Units
SCF Done: -459.209289649 Eh
Zero-point correction 0.156589 Eh
Thermal correction to Energy 0.174419 Eh
Thermal correction to Enthalpy 0.175363 Eh
Thermal correction to Gibbs Free Energy 0.107625 Eh
Sum of electronic and zero-point Energies -459.052701 Eh
Sum of electronic and thermal Energies -459.034871 Eh
Sum of electronic and thermal Enthalpies -459.033926 Eh
Sum of electronic and thermal Free Energies -459.101665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0210 0.4961 -0.4014 0.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8208 -1.4166 -28.1857 -1.2366 -0.1048 1.2300

JOB |

Energies

Energy Value Units
SCF Done: -459.209289649 Eh

Energy Value Units
HF -459.2092896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0210 0.4961 -0.4014 0.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8208 -1.4166 -28.1857 -1.2366 -0.1048 1.2300

JOB |

Energies

Energy Value Units
SCF Done: -459.209289649 Eh

Energy Value Units
HF -459.2092896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0210 0.4961 -0.4014 0.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8208 -1.4166 -28.1857 -1.2366 -0.1048 1.2300

JOB |

Energies

Energy Value Units
SCF Done: -459.227467629 Eh

Energy Value Units
HF -459.2274676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0257 0.5282 -0.3942 0.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
18.7163 -2.0549 -28.1806 -1.2305 -0.1318 1.1610

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