GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/water CONF67
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498959
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -459.311353990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6652 -1.1284 -0.4493 2.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
1.2429 -18.8808 -18.8638 -4.3877 3.5841 -0.0574

JOB |

Energies

Energy Value Units
SCF Done: -459.311353990 Eh
Zero-point correction 0.153756 Eh
Thermal correction to Energy 0.170705 Eh
Thermal correction to Enthalpy 0.171649 Eh
Thermal correction to Gibbs Free Energy 0.106135 Eh
Sum of electronic and zero-point Energies -459.157598 Eh
Sum of electronic and thermal Energies -459.140649 Eh
Sum of electronic and thermal Enthalpies -459.139705 Eh
Sum of electronic and thermal Free Energies -459.205219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6652 -1.1284 -0.4493 2.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
1.2429 -18.8808 -18.8638 -4.3877 3.5841 -0.0574

JOB |

Energies

Energy Value Units
SCF Done: -459.311353990 Eh

Energy Value Units
HF -459.311354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6652 -1.1284 -0.4493 2.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
1.2429 -18.8808 -18.8638 -4.3877 3.5841 -0.0574

JOB |

Energies

Energy Value Units
SCF Done: -459.311353990 Eh

Energy Value Units
HF -459.311354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6652 -1.1284 -0.4493 2.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
1.2429 -18.8808 -18.8638 -4.3877 3.5841 -0.0574

JOB |

Energies

Energy Value Units
SCF Done: -459.328163948 Eh

Energy Value Units
HF -459.3281639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7268 -1.0773 -0.3741 2.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
0.7681 -19.0593 -18.9473 -4.2443 3.3869 -0.1595

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