GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF87
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498990
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: -459.209289682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0231 0.4961 -0.4022 0.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
19.7968 -1.3978 -28.1811 -1.2545 -0.0909 1.2327

JOB |

Energies

Energy Value Units
SCF Done: -459.209289682 Eh
Zero-point correction 0.156584 Eh
Thermal correction to Energy 0.174419 Eh
Thermal correction to Enthalpy 0.175363 Eh
Thermal correction to Gibbs Free Energy 0.107591 Eh
Sum of electronic and zero-point Energies -459.052705 Eh
Sum of electronic and thermal Energies -459.034871 Eh
Sum of electronic and thermal Enthalpies -459.033927 Eh
Sum of electronic and thermal Free Energies -459.101699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0231 0.4961 -0.4022 0.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
19.7967 -1.3979 -28.1811 -1.2545 -0.0909 1.2327

JOB |

Energies

Energy Value Units
SCF Done: -459.209289682 Eh

Energy Value Units
HF -459.2092897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0231 0.4961 -0.4022 0.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
19.7968 -1.3978 -28.1811 -1.2545 -0.0909 1.2327

JOB |

Energies

Energy Value Units
SCF Done: -459.209289682 Eh

Energy Value Units
HF -459.2092897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0231 0.4961 -0.4022 0.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
19.7968 -1.3978 -28.1811 -1.2545 -0.0909 1.2327

JOB |

Energies

Energy Value Units
SCF Done: -459.227466674 Eh

Energy Value Units
HF -459.2274667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0277 0.5282 -0.3950 0.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
18.6929 -2.0358 -28.1763 -1.2470 -0.1186 1.1634

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