GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/gas CONF17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498817
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: -458.300783320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3343 -1.4461 -0.7311 1.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8547 -54.6316 -51.7149 4.4432 -0.2652 3.4623

JOB |

Energies

Energy Value Units
SCF Done: -458.300783320 Eh
Zero-point correction 0.138609 Eh
Thermal correction to Energy 0.151737 Eh
Thermal correction to Enthalpy 0.152681 Eh
Thermal correction to Gibbs Free Energy 0.100530 Eh
Sum of electronic and zero-point Energies -458.162174 Eh
Sum of electronic and thermal Energies -458.149046 Eh
Sum of electronic and thermal Enthalpies -458.148102 Eh
Sum of electronic and thermal Free Energies -458.200253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3343 -1.4461 -0.7311 1.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8547 -54.6316 -51.7149 4.4432 -0.2652 3.4623

JOB |

Energies

Energy Value Units
SCF Done: -458.300783320 Eh

Energy Value Units
HF -458.3007833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3343 -1.4461 -0.7311 1.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8547 -54.6316 -51.7149 4.4432 -0.2652 3.4623

JOB |

Energies

Energy Value Units
SCF Done: -458.300783320 Eh

Energy Value Units
HF -458.3007833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3343 -1.4461 -0.7311 1.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8547 -54.6316 -51.7149 4.4432 -0.2652 3.4623

JOB |

Energies

Energy Value Units
SCF Done: -458.319791828 Eh

Energy Value Units
HF -458.3197918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3412 -1.2716 -0.6108 1.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8446 -54.1277 -51.1242 4.1896 -0.2176 3.1838

Report data Creative Commons License
This HTML file Creative Commons License