GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498939
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: -458.400623434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1436 -2.7242 -0.1670 3.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5283 -47.5933 -53.0448 -3.9050 0.6821 2.5407

JOB |

Energies

Energy Value Units
SCF Done: -458.400623434 Eh
Zero-point correction 0.131633 Eh
Thermal correction to Energy 0.146488 Eh
Thermal correction to Enthalpy 0.147432 Eh
Thermal correction to Gibbs Free Energy 0.090670 Eh
Sum of electronic and zero-point Energies -458.268991 Eh
Sum of electronic and thermal Energies -458.254135 Eh
Sum of electronic and thermal Enthalpies -458.253191 Eh
Sum of electronic and thermal Free Energies -458.309953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1436 -2.7242 -0.1670 3.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5283 -47.5933 -53.0448 -3.9050 0.6821 2.5407

JOB |

Energies

Energy Value Units
SCF Done: -458.400623434 Eh

Energy Value Units
HF -458.4006234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1436 -2.7242 -0.1670 3.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5283 -47.5933 -53.0448 -3.9050 0.6821 2.5407

JOB |

Energies

Energy Value Units
SCF Done: -458.400623434 Eh

Energy Value Units
HF -458.4006234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1436 -2.7242 -0.1670 3.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5283 -47.5933 -53.0448 -3.9050 0.6821 2.5407

JOB |

Energies

Energy Value Units
SCF Done: -458.416597766 Eh

Energy Value Units
HF -458.4165978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0166 -2.5607 -0.0919 3.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2086 -47.2035 -52.3477 -3.8304 0.6338 2.3431

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