GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF55
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498927
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: -458.397268430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5705 -1.4531 0.9514 1.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5020 -50.5427 -48.6089 -1.2954 1.3577 -5.6085

JOB |

Energies

Energy Value Units
SCF Done: -458.397268430 Eh
Zero-point correction 0.129178 Eh
Thermal correction to Energy 0.144962 Eh
Thermal correction to Enthalpy 0.145906 Eh
Thermal correction to Gibbs Free Energy 0.083320 Eh
Sum of electronic and zero-point Energies -458.268090 Eh
Sum of electronic and thermal Energies -458.252306 Eh
Sum of electronic and thermal Enthalpies -458.251362 Eh
Sum of electronic and thermal Free Energies -458.313949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5705 -1.4531 0.9514 1.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5020 -50.5427 -48.6089 -1.2954 1.3577 -5.6085

JOB |

Energies

Energy Value Units
SCF Done: -458.397268430 Eh

Energy Value Units
HF -458.3972684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5705 -1.4531 0.9514 1.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5020 -50.5427 -48.6089 -1.2954 1.3577 -5.6085

JOB |

Energies

Energy Value Units
SCF Done: -458.397268430 Eh

Energy Value Units
HF -458.3972684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5705 -1.4531 0.9514 1.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5020 -50.5427 -48.6089 -1.2954 1.3577 -5.6085

JOB |

Energies

Energy Value Units
SCF Done: -458.412796939 Eh

Energy Value Units
HF -458.4127969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4334 -1.4093 0.9324 1.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8040 -49.8925 -48.1840 -1.3256 1.1871 -5.3170

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