GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498867
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: -458.400608184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2338 3.0755 -0.2149 4.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3749 -50.2619 -44.8239 -1.9391 0.2478 -0.6833

JOB |

Energies

Energy Value Units
SCF Done: -458.400608184 Eh
Zero-point correction 0.130923 Eh
Thermal correction to Energy 0.146050 Eh
Thermal correction to Enthalpy 0.146994 Eh
Thermal correction to Gibbs Free Energy 0.088207 Eh
Sum of electronic and zero-point Energies -458.269685 Eh
Sum of electronic and thermal Energies -458.254558 Eh
Sum of electronic and thermal Enthalpies -458.253614 Eh
Sum of electronic and thermal Free Energies -458.312401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2338 3.0755 -0.2149 4.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3749 -50.2619 -44.8239 -1.9391 0.2478 -0.6833

JOB |

Energies

Energy Value Units
SCF Done: -458.400608184 Eh

Energy Value Units
HF -458.4006082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2338 3.0755 -0.2149 4.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3749 -50.2619 -44.8239 -1.9391 0.2478 -0.6833

JOB |

Energies

Energy Value Units
SCF Done: -458.400608184 Eh

Energy Value Units
HF -458.4006082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2338 3.0755 -0.2149 4.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3749 -50.2619 -44.8239 -1.9391 0.2478 -0.6833

JOB |

Energies

Energy Value Units
SCF Done: -458.416447127 Eh

Energy Value Units
HF -458.4164471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0248 2.8794 -0.2107 4.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4970 -49.5761 -44.5647 -1.7942 0.3366 -0.6959

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