GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF35
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498893
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: -458.400655929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4905 0.0033 0.5976 0.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1033 -39.0899 -46.1732 -0.0355 -3.9774 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -458.400655929 Eh
Zero-point correction 0.131371 Eh
Thermal correction to Energy 0.146229 Eh
Thermal correction to Enthalpy 0.147174 Eh
Thermal correction to Gibbs Free Energy 0.089653 Eh
Sum of electronic and zero-point Energies -458.269285 Eh
Sum of electronic and thermal Energies -458.254426 Eh
Sum of electronic and thermal Enthalpies -458.253482 Eh
Sum of electronic and thermal Free Energies -458.311003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4905 0.0033 0.5976 0.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1033 -39.0899 -46.1732 -0.0355 -3.9774 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -458.400655929 Eh

Energy Value Units
HF -458.4006559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4905 0.0033 0.5976 0.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1033 -39.0899 -46.1732 -0.0355 -3.9774 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -458.400655929 Eh

Energy Value Units
HF -458.4006559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4905 0.0033 0.5976 0.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1033 -39.0899 -46.1732 -0.0355 -3.9774 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -458.416550241 Eh

Energy Value Units
HF -458.4165502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4553 0.0033 0.5492 0.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4153 -39.1317 -45.8601 -0.0339 -3.6711 0.0041

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