GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498889
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: -458.400290310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5053 -1.7745 -2.3760 3.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3298 -45.3602 -54.5695 6.3029 1.9001 -1.4929

JOB |

Energies

Energy Value Units
SCF Done: -458.400290310 Eh
Zero-point correction 0.131391 Eh
Thermal correction to Energy 0.146362 Eh
Thermal correction to Enthalpy 0.147306 Eh
Thermal correction to Gibbs Free Energy 0.089664 Eh
Sum of electronic and zero-point Energies -458.268899 Eh
Sum of electronic and thermal Energies -458.253928 Eh
Sum of electronic and thermal Enthalpies -458.252984 Eh
Sum of electronic and thermal Free Energies -458.310626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5053 -1.7745 -2.3760 3.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3298 -45.3602 -54.5695 6.3029 1.9001 -1.4929

JOB |

Energies

Energy Value Units
SCF Done: -458.400290310 Eh

Energy Value Units
HF -458.4002903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5053 -1.7745 -2.3760 3.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3298 -45.3602 -54.5695 6.3029 1.9001 -1.4929

JOB |

Energies

Energy Value Units
SCF Done: -458.400290310 Eh

Energy Value Units
HF -458.4002903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5053 -1.7745 -2.3760 3.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3298 -45.3602 -54.5695 6.3029 1.9001 -1.4929

JOB |

Energies

Energy Value Units
SCF Done: -458.416298582 Eh

Energy Value Units
HF -458.4162986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4392 -1.6640 -2.1809 3.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0325 -45.0649 -53.7928 5.8959 1.7994 -1.4886

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