GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF89
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498994
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: -459.209289663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0244 0.4955 -0.4025 0.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8104 -1.4137 -28.1894 1.2494 0.1042 1.2240

JOB |

Energies

Energy Value Units
SCF Done: -459.209289663 Eh
Zero-point correction 0.156588 Eh
Thermal correction to Energy 0.174420 Eh
Thermal correction to Enthalpy 0.175365 Eh
Thermal correction to Gibbs Free Energy 0.107613 Eh
Sum of electronic and zero-point Energies -459.052702 Eh
Sum of electronic and thermal Energies -459.034869 Eh
Sum of electronic and thermal Enthalpies -459.033925 Eh
Sum of electronic and thermal Free Energies -459.101677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0244 0.4955 -0.4025 0.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8104 -1.4137 -28.1894 1.2494 0.1042 1.2240

JOB |

Energies

Energy Value Units
SCF Done: -459.209289663 Eh

Energy Value Units
HF -459.2092897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0244 0.4955 -0.4025 0.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8104 -1.4137 -28.1894 1.2494 0.1042 1.2240

JOB |

Energies

Energy Value Units
SCF Done: -459.209289663 Eh

Energy Value Units
HF -459.2092897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0244 0.4955 -0.4025 0.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8104 -1.4137 -28.1894 1.2494 0.1042 1.2240

JOB |

Energies

Energy Value Units
SCF Done: -459.227468536 Eh

Energy Value Units
HF -459.2274685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0288 0.5278 -0.3952 0.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
18.7055 -2.0515 -28.1841 1.2426 0.1310 1.1553

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