GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498877
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: -458.402267949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9369 -5.5601 0.0998 5.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9009 -56.0332 -48.9558 1.2679 -2.5862 5.1476

JOB |

Energies

Energy Value Units
SCF Done: -458.402267949 Eh
Zero-point correction 0.131093 Eh
Thermal correction to Energy 0.145463 Eh
Thermal correction to Enthalpy 0.146407 Eh
Thermal correction to Gibbs Free Energy 0.088586 Eh
Sum of electronic and zero-point Energies -458.271175 Eh
Sum of electronic and thermal Energies -458.256805 Eh
Sum of electronic and thermal Enthalpies -458.255860 Eh
Sum of electronic and thermal Free Energies -458.313682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9369 -5.5601 0.0998 5.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9009 -56.0332 -48.9558 1.2679 -2.5862 5.1476

JOB |

Energies

Energy Value Units
SCF Done: -458.402267949 Eh

Energy Value Units
HF -458.4022679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9369 -5.5601 0.0998 5.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9009 -56.0332 -48.9558 1.2679 -2.5862 5.1476

JOB |

Energies

Energy Value Units
SCF Done: -458.402267949 Eh

Energy Value Units
HF -458.4022679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9369 -5.5601 0.0998 5.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9009 -56.0332 -48.9558 1.2679 -2.5862 5.1476

JOB |

Energies

Energy Value Units
SCF Done: -458.418032139 Eh

Energy Value Units
HF -458.4180321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8353 -5.1527 0.0687 5.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0756 -55.3970 -48.4677 1.2105 -2.4795 4.9600

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