GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/gas CONF50
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498841
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

JOB |

Energies

Energy Value Units
SCF Done: -458.296656174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3696 -1.4987 -2.0677 2.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4389 -50.7149 -52.7704 5.9838 3.6426 -0.9940

JOB |

Energies

Energy Value Units
SCF Done: -458.296656174 Eh
Zero-point correction 0.136997 Eh
Thermal correction to Energy 0.150845 Eh
Thermal correction to Enthalpy 0.151789 Eh
Thermal correction to Gibbs Free Energy 0.096995 Eh
Sum of electronic and zero-point Energies -458.159659 Eh
Sum of electronic and thermal Energies -458.145811 Eh
Sum of electronic and thermal Enthalpies -458.144867 Eh
Sum of electronic and thermal Free Energies -458.199662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3696 -1.4987 -2.0677 2.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4389 -50.7149 -52.7703 5.9838 3.6426 -0.9940

JOB |

Energies

Energy Value Units
SCF Done: -458.296656174 Eh

Energy Value Units
HF -458.2966562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3696 -1.4987 -2.0677 2.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4389 -50.7149 -52.7704 5.9838 3.6426 -0.9940

JOB |

Energies

Energy Value Units
SCF Done: -458.296656174 Eh

Energy Value Units
HF -458.2966562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3696 -1.4987 -2.0677 2.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4389 -50.7149 -52.7704 5.9838 3.6426 -0.9940

JOB |

Energies

Energy Value Units
SCF Done: -458.316066340 Eh

Energy Value Units
HF -458.3160663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3629 -1.4130 -1.8385 2.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1114 -50.2341 -52.2194 5.4638 3.3589 -0.9385

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