GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF91
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498998
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: -459.209289674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0224 0.4956 -0.4005 0.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8064 -1.4026 -28.1855 -1.2502 -0.0953 1.2303

JOB |

Energies

Energy Value Units
SCF Done: -459.209289674 Eh
Zero-point correction 0.156583 Eh
Thermal correction to Energy 0.174419 Eh
Thermal correction to Enthalpy 0.175363 Eh
Thermal correction to Gibbs Free Energy 0.107585 Eh
Sum of electronic and zero-point Energies -459.052706 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 -459.101705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0224 0.4956 -0.4005 0.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8064 -1.4026 -28.1855 -1.2502 -0.0953 1.2303

JOB |

Energies

Energy Value Units
SCF Done: -459.209289674 Eh

Energy Value Units
HF -459.2092897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0224 0.4956 -0.4005 0.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8064 -1.4026 -28.1855 -1.2502 -0.0953 1.2303

JOB |

Energies

Energy Value Units
SCF Done: -459.209289674 Eh

Energy Value Units
HF -459.2092897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0224 0.4956 -0.4005 0.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8064 -1.4026 -28.1855 -1.2502 -0.0953 1.2303

JOB |

Energies

Energy Value Units
SCF Done: -459.227467376 Eh

Energy Value Units
HF -459.2274674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0270 0.5278 -0.3934 0.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
18.7021 -2.0407 -28.1805 -1.2430 -0.1230 1.1612

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