GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498853
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11O6
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: -458.402240027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8457 -5.6420 -0.2380 5.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4679 -55.9512 -47.4677 -1.6883 1.5839 5.5578

JOB |

Energies

Energy Value Units
SCF Done: -458.402240027 Eh
Zero-point correction 0.131186 Eh
Thermal correction to Energy 0.144530 Eh
Thermal correction to Enthalpy 0.145474 Eh
Thermal correction to Gibbs Free Energy 0.092359 Eh
Sum of electronic and zero-point Energies -458.271054 Eh
Sum of electronic and thermal Energies -458.257710 Eh
Sum of electronic and thermal Enthalpies -458.256766 Eh
Sum of electronic and thermal Free Energies -458.309881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8457 -5.6420 -0.2380 5.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4679 -55.9512 -47.4677 -1.6883 1.5839 5.5578

JOB |

Energies

Energy Value Units
SCF Done: -458.402240027 Eh

Energy Value Units
HF -458.40224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8457 -5.6420 -0.2380 5.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4679 -55.9512 -47.4677 -1.6883 1.5839 5.5578

JOB |

Energies

Energy Value Units
SCF Done: -458.402240027 Eh

Energy Value Units
HF -458.40224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8457 -5.6420 -0.2380 5.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4679 -55.9512 -47.4677 -1.6883 1.5839 5.5578

JOB |

Energies

Energy Value Units
SCF Done: -458.418006089 Eh

Energy Value Units
HF -458.4180061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7522 -5.2326 -0.2579 5.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5708 -55.3124 -47.0504 -1.6060 1.5306 5.3637

Report data Creative Commons License
This HTML file Creative Commons License