GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498863
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: -458.400562497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9605 3.0111 -0.3110 4.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5247 -50.2474 -45.3636 0.3764 -1.2065 -1.4299

JOB |

Energies

Energy Value Units
SCF Done: -458.400562497 Eh
Zero-point correction 0.130804 Eh
Thermal correction to Energy 0.146043 Eh
Thermal correction to Enthalpy 0.146987 Eh
Thermal correction to Gibbs Free Energy 0.087652 Eh
Sum of electronic and zero-point Energies -458.269758 Eh
Sum of electronic and thermal Energies -458.254520 Eh
Sum of electronic and thermal Enthalpies -458.253576 Eh
Sum of electronic and thermal Free Energies -458.312910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9605 3.0111 -0.3110 4.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5247 -50.2474 -45.3636 0.3764 -1.2065 -1.4299

JOB |

Energies

Energy Value Units
SCF Done: -458.400562497 Eh

Energy Value Units
HF -458.4005625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9605 3.0111 -0.3110 4.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5247 -50.2474 -45.3636 0.3764 -1.2065 -1.4299

JOB |

Energies

Energy Value Units
SCF Done: -458.400562497 Eh

Energy Value Units
HF -458.4005625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9605 3.0111 -0.3110 4.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5247 -50.2474 -45.3636 0.3764 -1.2065 -1.4299

JOB |

Energies

Energy Value Units
SCF Done: -458.416424424 Eh

Energy Value Units
HF -458.4164244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7684 2.8207 -0.2953 3.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6471 -49.5589 -45.0712 0.3103 -1.2016 -1.4207

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