GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF48
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498915
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: -458.402249775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5641 -5.6430 3.4759 6.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3472 -58.4685 -56.9529 1.5008 -11.4049 1.2374

JOB |

Energies

Energy Value Units
SCF Done: -458.402249775 Eh
Zero-point correction 0.131504 Eh
Thermal correction to Energy 0.145729 Eh
Thermal correction to Enthalpy 0.146673 Eh
Thermal correction to Gibbs Free Energy 0.090777 Eh
Sum of electronic and zero-point Energies -458.270746 Eh
Sum of electronic and thermal Energies -458.256521 Eh
Sum of electronic and thermal Enthalpies -458.255577 Eh
Sum of electronic and thermal Free Energies -458.311473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5641 -5.6430 3.4759 6.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3472 -58.4685 -56.9529 1.5008 -11.4049 1.2374

JOB |

Energies

Energy Value Units
SCF Done: -458.402249775 Eh

Energy Value Units
HF -458.4022498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5641 -5.6430 3.4759 6.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3472 -58.4685 -56.9529 1.5008 -11.4049 1.2374

JOB |

Energies

Energy Value Units
SCF Done: -458.402249775 Eh

Energy Value Units
HF -458.4022498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5641 -5.6430 3.4759 6.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3472 -58.4685 -56.9529 1.5008 -11.4049 1.2374

JOB |

Energies

Energy Value Units
SCF Done: -458.418071622 Eh

Energy Value Units
HF -458.4180716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5368 -5.2327 3.3099 6.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9337 -57.7283 -56.0677 1.4271 -10.8490 1.1262

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