GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF68
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498933
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: -458.399769338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1739 -7.6444 1.2186 8.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4759 -63.0876 -44.6196 -1.5700 2.7908 4.0116

JOB |

Energies

Energy Value Units
SCF Done: -458.399769338 Eh
Zero-point correction 0.130494 Eh
Thermal correction to Energy 0.145868 Eh
Thermal correction to Enthalpy 0.146812 Eh
Thermal correction to Gibbs Free Energy 0.087211 Eh
Sum of electronic and zero-point Energies -458.269275 Eh
Sum of electronic and thermal Energies -458.253902 Eh
Sum of electronic and thermal Enthalpies -458.252958 Eh
Sum of electronic and thermal Free Energies -458.312558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1739 -7.6444 1.2186 8.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4759 -63.0876 -44.6196 -1.5700 2.7908 4.0116

JOB |

Energies

Energy Value Units
SCF Done: -458.399769338 Eh

Energy Value Units
HF -458.3997693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1739 -7.6444 1.2186 8.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4759 -63.0876 -44.6196 -1.5700 2.7908 4.0116

JOB |

Energies

Energy Value Units
SCF Done: -458.399769338 Eh

Energy Value Units
HF -458.3997693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1739 -7.6444 1.2186 8.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4759 -63.0876 -44.6196 -1.5700 2.7908 4.0116

JOB |

Energies

Energy Value Units
SCF Done: -458.415709640 Eh

Energy Value Units
HF -458.4157096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1134 -7.2487 1.1272 7.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6655 -61.8430 -44.3553 -1.5042 2.6692 3.8783

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