GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/gas CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498837
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: -458.300783521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3314 -1.4458 -0.7262 1.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9118 -54.5801 -51.7200 -4.4826 0.2809 3.4564

JOB |

Energies

Energy Value Units
SCF Done: -458.300783521 Eh
Zero-point correction 0.138592 Eh
Thermal correction to Energy 0.151727 Eh
Thermal correction to Enthalpy 0.152671 Eh
Thermal correction to Gibbs Free Energy 0.100502 Eh
Sum of electronic and zero-point Energies -458.162192 Eh
Sum of electronic and thermal Energies -458.149056 Eh
Sum of electronic and thermal Enthalpies -458.148112 Eh
Sum of electronic and thermal Free Energies -458.200282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3314 -1.4458 -0.7262 1.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9118 -54.5801 -51.7200 -4.4826 0.2809 3.4564

JOB |

Energies

Energy Value Units
SCF Done: -458.300783521 Eh

Energy Value Units
HF -458.3007835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3314 -1.4458 -0.7262 1.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9118 -54.5801 -51.7200 -4.4826 0.2809 3.4564

JOB |

Energies

Energy Value Units
SCF Done: -458.300783521 Eh

Energy Value Units
HF -458.3007835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3314 -1.4458 -0.7262 1.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9118 -54.5801 -51.7200 -4.4826 0.2809 3.4564

JOB |

Energies

Energy Value Units
SCF Done: -458.319789289 Eh

Energy Value Units
HF -458.3197893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3388 -1.2715 -0.6057 1.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8956 -54.0802 -51.1299 -4.2258 0.2326 3.1794

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