GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF79
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498974
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: -459.209367377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5857 0.6635 0.6143 1.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
30.3307 -10.2712 -29.7695 -0.4966 -3.3773 0.9734

JOB |

Energies

Energy Value Units
SCF Done: -459.209367377 Eh
Zero-point correction 0.156792 Eh
Thermal correction to Energy 0.174453 Eh
Thermal correction to Enthalpy 0.175397 Eh
Thermal correction to Gibbs Free Energy 0.108112 Eh
Sum of electronic and zero-point Energies -459.052576 Eh
Sum of electronic and thermal Energies -459.034914 Eh
Sum of electronic and thermal Enthalpies -459.033970 Eh
Sum of electronic and thermal Free Energies -459.101256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5857 0.6635 0.6143 1.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
30.3307 -10.2712 -29.7695 -0.4966 -3.3773 0.9734

JOB |

Energies

Energy Value Units
SCF Done: -459.209367377 Eh

Energy Value Units
HF -459.2093674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5857 0.6635 0.6143 1.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
30.3307 -10.2712 -29.7695 -0.4966 -3.3773 0.9734

JOB |

Energies

Energy Value Units
SCF Done: -459.209367377 Eh

Energy Value Units
HF -459.2093674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5857 0.6635 0.6143 1.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
30.3307 -10.2712 -29.7695 -0.4966 -3.3773 0.9734

JOB |

Energies

Energy Value Units
SCF Done: -459.227570917 Eh

Energy Value Units
HF -459.2275709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5512 0.6904 0.5837 1.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
28.8717 -10.6846 -29.6761 -0.5225 -3.2819 0.9120

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