GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF42
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498905
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: -458.399851989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2216 -1.6933 0.6414 3.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2590 -62.5853 -44.4299 -4.6184 2.9196 0.9071

JOB |

Energies

Energy Value Units
SCF Done: -458.399851989 Eh
Zero-point correction 0.130140 Eh
Thermal correction to Energy 0.145790 Eh
Thermal correction to Enthalpy 0.146734 Eh
Thermal correction to Gibbs Free Energy 0.085542 Eh
Sum of electronic and zero-point Energies -458.269712 Eh
Sum of electronic and thermal Energies -458.254062 Eh
Sum of electronic and thermal Enthalpies -458.253118 Eh
Sum of electronic and thermal Free Energies -458.314310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2216 -1.6933 0.6414 3.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2590 -62.5853 -44.4299 -4.6184 2.9196 0.9071

JOB |

Energies

Energy Value Units
SCF Done: -458.399851989 Eh

Energy Value Units
HF -458.399852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2216 -1.6933 0.6414 3.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2590 -62.5853 -44.4299 -4.6184 2.9196 0.9071

JOB |

Energies

Energy Value Units
SCF Done: -458.399851989 Eh

Energy Value Units
HF -458.399852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2216 -1.6933 0.6414 3.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2590 -62.5853 -44.4299 -4.6184 2.9196 0.9071

JOB |

Energies

Energy Value Units
SCF Done: -458.415749891 Eh

Energy Value Units
HF -458.4157499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1601 -1.6756 0.5842 3.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4944 -61.3779 -44.1560 -4.3237 2.7602 0.8166

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