GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF65
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498931
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: -458.399837642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0566 -4.6125 1.4730 7.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0739 -53.0998 -44.9905 3.7955 0.6279 1.7544

JOB |

Energies

Energy Value Units
SCF Done: -458.399837642 Eh
Zero-point correction 0.130370 Eh
Thermal correction to Energy 0.145820 Eh
Thermal correction to Enthalpy 0.146764 Eh
Thermal correction to Gibbs Free Energy 0.086488 Eh
Sum of electronic and zero-point Energies -458.269467 Eh
Sum of electronic and thermal Energies -458.254017 Eh
Sum of electronic and thermal Enthalpies -458.253073 Eh
Sum of electronic and thermal Free Energies -458.313349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0566 -4.6125 1.4730 7.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0739 -53.0998 -44.9905 3.7955 0.6279 1.7544

JOB |

Energies

Energy Value Units
SCF Done: -458.399837642 Eh

Energy Value Units
HF -458.3998376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0566 -4.6125 1.4730 7.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0739 -53.0998 -44.9905 3.7955 0.6279 1.7544

JOB |

Energies

Energy Value Units
SCF Done: -458.399837642 Eh

Energy Value Units
HF -458.3998376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0566 -4.6125 1.4730 7.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0739 -53.0998 -44.9905 3.7955 0.6279 1.7544

JOB |

Energies

Energy Value Units
SCF Done: -458.415772738 Eh

Energy Value Units
HF -458.4157727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8133 -4.4094 1.3657 7.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3623 -52.5563 -44.7120 3.5720 0.6086 1.6786

Report data Creative Commons License
This HTML file Creative Commons License