GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/water CONF38
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498943
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: -459.315770030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1796 1.3093 1.2361 2.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
22.0311 -27.5768 -37.1701 -3.1329 6.9788 -1.7682

JOB |

Energies

Energy Value Units
SCF Done: -459.315770030 Eh
Zero-point correction 0.156150 Eh
Thermal correction to Energy 0.171387 Eh
Thermal correction to Enthalpy 0.172331 Eh
Thermal correction to Gibbs Free Energy 0.112600 Eh
Sum of electronic and zero-point Energies -459.159620 Eh
Sum of electronic and thermal Energies -459.144383 Eh
Sum of electronic and thermal Enthalpies -459.143439 Eh
Sum of electronic and thermal Free Energies -459.203170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1796 1.3093 1.2361 2.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
22.0311 -27.5768 -37.1701 -3.1329 6.9788 -1.7682

JOB |

Energies

Energy Value Units
SCF Done: -459.315770030 Eh

Energy Value Units
HF -459.31577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1796 1.3093 1.2361 2.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
22.0311 -27.5768 -37.1701 -3.1329 6.9788 -1.7682

JOB |

Energies

Energy Value Units
SCF Done: -459.315770030 Eh

Energy Value Units
HF -459.31577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1796 1.3093 1.2361 2.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
22.0311 -27.5768 -37.1701 -3.1329 6.9788 -1.7682

JOB |

Energies

Energy Value Units
SCF Done: -459.332493376 Eh

Energy Value Units
HF -459.3324934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9856 1.2256 1.1960 1.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
20.8806 -27.3525 -36.5637 -3.0342 6.7411 -1.6597

Report data Creative Commons License
This HTML file Creative Commons License