GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498903
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: -458.400334943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9036 -3.7998 1.8663 4.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0754 -61.2785 -50.9779 3.3694 2.2545 -1.7179

JOB |

Energies

Energy Value Units
SCF Done: -458.400334943 Eh
Zero-point correction 0.131094 Eh
Thermal correction to Energy 0.145659 Eh
Thermal correction to Enthalpy 0.146603 Eh
Thermal correction to Gibbs Free Energy 0.089751 Eh
Sum of electronic and zero-point Energies -458.269241 Eh
Sum of electronic and thermal Energies -458.254676 Eh
Sum of electronic and thermal Enthalpies -458.253732 Eh
Sum of electronic and thermal Free Energies -458.310584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9036 -3.7998 1.8663 4.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0754 -61.2785 -50.9779 3.3694 2.2545 -1.7179

JOB |

Energies

Energy Value Units
SCF Done: -458.400334943 Eh

Energy Value Units
HF -458.4003349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9036 -3.7997 1.8663 4.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0754 -61.2785 -50.9779 3.3694 2.2545 -1.7179

JOB |

Energies

Energy Value Units
SCF Done: -458.400334943 Eh

Energy Value Units
HF -458.4003349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9036 -3.7997 1.8663 4.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0754 -61.2785 -50.9779 3.3694 2.2545 -1.7179

JOB |

Energies

Energy Value Units
SCF Done: -458.416197802 Eh

Energy Value Units
HF -458.4161978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9570 -3.5401 1.6508 4.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9167 -60.3201 -50.3793 3.1692 2.0272 -1.6388

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