GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/gas CONF40
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498839
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: -458.300783476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3378 -1.4434 0.7399 1.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8645 -54.6433 -51.6874 -4.4779 -0.2421 -3.4802

JOB |

Energies

Energy Value Units
SCF Done: -458.300783476 Eh
Zero-point correction 0.138591 Eh
Thermal correction to Energy 0.151725 Eh
Thermal correction to Enthalpy 0.152669 Eh
Thermal correction to Gibbs Free Energy 0.100502 Eh
Sum of electronic and zero-point Energies -458.162193 Eh
Sum of electronic and thermal Energies -458.149059 Eh
Sum of electronic and thermal Enthalpies -458.148114 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
0.3378 -1.4434 0.7399 1.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8645 -54.6433 -51.6874 -4.4779 -0.2421 -3.4802

JOB |

Energies

Energy Value Units
SCF Done: -458.300783476 Eh

Energy Value Units
HF -458.3007835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3378 -1.4434 0.7399 1.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8645 -54.6433 -51.6874 -4.4779 -0.2421 -3.4802

JOB |

Energies

Energy Value Units
SCF Done: -458.300783476 Eh

Energy Value Units
HF -458.3007835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3378 -1.4434 0.7399 1.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8645 -54.6433 -51.6874 -4.4779 -0.2421 -3.4802

JOB |

Energies

Energy Value Units
SCF Done: -458.319787197 Eh

Energy Value Units
HF -458.3197872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3446 -1.2698 0.6183 1.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8528 -54.1374 -51.1003 -4.2214 -0.1962 -3.2002

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