GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/gas CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498843
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: -458.300783185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3278 -1.4449 -0.7201 1.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9262 -54.5767 -51.7138 4.4746 -0.2805 3.4463

JOB |

Energies

Energy Value Units
SCF Done: -458.300783185 Eh
Zero-point correction 0.138600 Eh
Thermal correction to Energy 0.151729 Eh
Thermal correction to Enthalpy 0.152673 Eh
Thermal correction to Gibbs Free Energy 0.100517 Eh
Sum of electronic and zero-point Energies -458.162183 Eh
Sum of electronic and thermal Energies -458.149054 Eh
Sum of electronic and thermal Enthalpies -458.148110 Eh
Sum of electronic and thermal Free Energies -458.200266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3278 -1.4449 -0.7201 1.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9262 -54.5767 -51.7139 4.4746 -0.2805 3.4463

JOB |

Energies

Energy Value Units
SCF Done: -458.300783185 Eh

Energy Value Units
HF -458.3007832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3278 -1.4449 -0.7201 1.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9262 -54.5767 -51.7138 4.4746 -0.2805 3.4463

JOB |

Energies

Energy Value Units
SCF Done: -458.300783185 Eh

Energy Value Units
HF -458.3007832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3278 -1.4449 -0.7201 1.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9262 -54.5767 -51.7138 4.4746 -0.2805 3.4463

JOB |

Energies

Energy Value Units
SCF Done: -458.319791343 Eh

Energy Value Units
HF -458.3197913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3353 -1.2707 -0.6003 1.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9093 -54.0775 -51.1235 4.2182 -0.2319 3.1696

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