GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498885
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: -458.402443443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8333 -3.8221 0.8996 4.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2804 -59.9505 -50.1132 -3.7113 12.2115 1.8958

JOB |

Energies

Energy Value Units
SCF Done: -458.402443443 Eh
Zero-point correction 0.131533 Eh
Thermal correction to Energy 0.145730 Eh
Thermal correction to Enthalpy 0.146674 Eh
Thermal correction to Gibbs Free Energy 0.090681 Eh
Sum of electronic and zero-point Energies -458.270911 Eh
Sum of electronic and thermal Energies -458.256713 Eh
Sum of electronic and thermal Enthalpies -458.255769 Eh
Sum of electronic and thermal Free Energies -458.311762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8333 -3.8221 0.8996 4.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2805 -59.9505 -50.1132 -3.7113 12.2115 1.8958

JOB |

Energies

Energy Value Units
SCF Done: -458.402443443 Eh

Energy Value Units
HF -458.4024434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8333 -3.8221 0.8996 4.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2804 -59.9505 -50.1132 -3.7113 12.2115 1.8958

JOB |

Energies

Energy Value Units
SCF Done: -458.402443443 Eh

Energy Value Units
HF -458.4024434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8333 -3.8221 0.8996 4.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2804 -59.9505 -50.1132 -3.7113 12.2115 1.8958

JOB |

Energies

Energy Value Units
SCF Done: -458.418313363 Eh

Energy Value Units
HF -458.4183134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6654 -3.5079 0.8613 4.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3808 -59.1311 -49.5507 -3.5013 11.5992 1.7646

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