GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498873
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: -458.400126583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5655 2.7143 2.7017 4.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6017 -52.1518 -42.0152 -1.5200 -5.0687 7.2158

JOB |

Energies

Energy Value Units
SCF Done: -458.400126583 Eh
Zero-point correction 0.130149 Eh
Thermal correction to Energy 0.145763 Eh
Thermal correction to Enthalpy 0.146707 Eh
Thermal correction to Gibbs Free Energy 0.085636 Eh
Sum of electronic and zero-point Energies -458.269978 Eh
Sum of electronic and thermal Energies -458.254364 Eh
Sum of electronic and thermal Enthalpies -458.253420 Eh
Sum of electronic and thermal Free Energies -458.314490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5655 2.7143 2.7017 4.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6017 -52.1518 -42.0152 -1.5200 -5.0687 7.2158

JOB |

Energies

Energy Value Units
SCF Done: -458.400126583 Eh

Energy Value Units
HF -458.4001266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5655 2.7143 2.7017 4.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6017 -52.1518 -42.0152 -1.5200 -5.0687 7.2158

JOB |

Energies

Energy Value Units
SCF Done: -458.400126583 Eh

Energy Value Units
HF -458.4001266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5655 2.7143 2.7017 4.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6017 -52.1518 -42.0152 -1.5200 -5.0687 7.2158

JOB |

Energies

Energy Value Units
SCF Done: -458.415988322 Eh

Energy Value Units
HF -458.4159883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4362 2.5391 2.5613 3.8820

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8506 -51.3762 -41.8657 -1.5329 -4.8714 6.8584

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