GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498859
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: -458.400560242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4592 -2.8053 -0.2291 4.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3492 -51.0432 -44.2710 -3.7283 -0.0950 0.6354

JOB |

Energies

Energy Value Units
SCF Done: -458.400560242 Eh
Zero-point correction 0.130508 Eh
Thermal correction to Energy 0.145890 Eh
Thermal correction to Enthalpy 0.146835 Eh
Thermal correction to Gibbs Free Energy 0.086655 Eh
Sum of electronic and zero-point Energies -458.270052 Eh
Sum of electronic and thermal Energies -458.254670 Eh
Sum of electronic and thermal Enthalpies -458.253726 Eh
Sum of electronic and thermal Free Energies -458.313906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4592 -2.8053 -0.2291 4.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3492 -51.0432 -44.2710 -3.7283 -0.0950 0.6354

JOB |

Energies

Energy Value Units
SCF Done: -458.400560242 Eh

Energy Value Units
HF -458.4005602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4592 -2.8053 -0.2291 4.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3492 -51.0432 -44.2710 -3.7283 -0.0950 0.6354

JOB |

Energies

Energy Value Units
SCF Done: -458.400560242 Eh

Energy Value Units
HF -458.4005602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4592 -2.8053 -0.2291 4.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3492 -51.0432 -44.2710 -3.7283 -0.0950 0.6354

JOB |

Energies

Energy Value Units
SCF Done: -458.416404218 Eh

Energy Value Units
HF -458.4164042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2339 -2.6267 -0.2279 4.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4927 -50.3157 -44.0341 -3.5170 -0.2075 0.6449

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