GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498857
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: -458.401133750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0236 3.8496 1.9791 4.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1422 -53.3675 -35.8594 0.0763 0.0289 -13.4223

JOB |

Energies

Energy Value Units
SCF Done: -458.401133750 Eh
Zero-point correction 0.131027 Eh
Thermal correction to Energy 0.145388 Eh
Thermal correction to Enthalpy 0.146332 Eh
Thermal correction to Gibbs Free Energy 0.089354 Eh
Sum of electronic and zero-point Energies -458.270107 Eh
Sum of electronic and thermal Energies -458.255746 Eh
Sum of electronic and thermal Enthalpies -458.254802 Eh
Sum of electronic and thermal Free Energies -458.311780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0236 3.8496 1.9791 4.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1422 -53.3675 -35.8594 0.0763 0.0289 -13.4223

JOB |

Energies

Energy Value Units
SCF Done: -458.401133750 Eh

Energy Value Units
HF -458.4011338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0236 3.8496 1.9791 4.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1422 -53.3675 -35.8594 0.0763 0.0289 -13.4223

JOB |

Energies

Energy Value Units
SCF Done: -458.401133750 Eh

Energy Value Units
HF -458.4011338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0236 3.8496 1.9791 4.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1422 -53.3675 -35.8594 0.0763 0.0289 -13.4223

JOB |

Energies

Energy Value Units
SCF Done: -458.416614791 Eh

Energy Value Units
HF -458.4166148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0220 3.5637 1.8475 4.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0501 -52.7004 -35.8908 0.0717 0.0269 -12.9520

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