GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/gas CONF9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498849
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: -458.299120575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8867 -1.4976 0.2065 1.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8837 -55.6893 -50.2794 -2.2380 1.0257 1.2783

JOB |

Energies

Energy Value Units
SCF Done: -458.299120575 Eh
Zero-point correction 0.137829 Eh
Thermal correction to Energy 0.151386 Eh
Thermal correction to Enthalpy 0.152330 Eh
Thermal correction to Gibbs Free Energy 0.098596 Eh
Sum of electronic and zero-point Energies -458.161291 Eh
Sum of electronic and thermal Energies -458.147735 Eh
Sum of electronic and thermal Enthalpies -458.146791 Eh
Sum of electronic and thermal Free Energies -458.200525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8867 -1.4976 0.2065 1.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8837 -55.6893 -50.2794 -2.2380 1.0257 1.2783

JOB |

Energies

Energy Value Units
SCF Done: -458.299120575 Eh

Energy Value Units
HF -458.2991206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8867 -1.4976 0.2065 1.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8837 -55.6893 -50.2794 -2.2380 1.0257 1.2783

JOB |

Energies

Energy Value Units
SCF Done: -458.299120575 Eh

Energy Value Units
HF -458.2991206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8867 -1.4976 0.2065 1.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8837 -55.6893 -50.2794 -2.2380 1.0257 1.2783

JOB |

Energies

Energy Value Units
SCF Done: -458.318448450 Eh

Energy Value Units
HF -458.3184485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8175 -1.3419 0.2544 1.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6404 -55.1348 -49.8185 -2.1297 0.9552 1.1752

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