GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498879
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: -458.402264565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9445 -5.4976 0.0349 5.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3159 -55.6151 -50.0190 -1.1579 3.0349 5.3807

JOB |

Energies

Energy Value Units
SCF Done: -458.402264565 Eh
Zero-point correction 0.131213 Eh
Thermal correction to Energy 0.145536 Eh
Thermal correction to Enthalpy 0.146481 Eh
Thermal correction to Gibbs Free Energy 0.089876 Eh
Sum of electronic and zero-point Energies -458.271051 Eh
Sum of electronic and thermal Energies -458.256728 Eh
Sum of electronic and thermal Enthalpies -458.255784 Eh
Sum of electronic and thermal Free Energies -458.312388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9445 -5.4976 0.0349 5.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3159 -55.6151 -50.0190 -1.1579 3.0349 5.3807

JOB |

Energies

Energy Value Units
SCF Done: -458.402264565 Eh

Energy Value Units
HF -458.4022646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9445 -5.4976 0.0349 5.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3159 -55.6151 -50.0190 -1.1579 3.0349 5.3807

JOB |

Energies

Energy Value Units
SCF Done: -458.402264565 Eh

Energy Value Units
HF -458.4022646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9445 -5.4976 0.0349 5.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3159 -55.6151 -50.0190 -1.1579 3.0349 5.3807

JOB |

Energies

Energy Value Units
SCF Done: -458.418021337 Eh

Energy Value Units
HF -458.4180213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8418 -5.0964 0.0054 5.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5162 -54.9935 -49.4948 -1.1019 2.8948 5.1883

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