GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/gas CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498762
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: -458.300783359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3342 -1.4442 -0.7335 1.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8537 -54.6369 -51.7075 -4.4470 0.2628 3.4610

JOB |

Energies

Energy Value Units
SCF Done: -458.300783359 Eh
Zero-point correction 0.138609 Eh
Thermal correction to Energy 0.151735 Eh
Thermal correction to Enthalpy 0.152680 Eh
Thermal correction to Gibbs Free Energy 0.100533 Eh
Sum of electronic and zero-point Energies -458.162174 Eh
Sum of electronic and thermal Energies -458.149048 Eh
Sum of electronic and thermal Enthalpies -458.148104 Eh
Sum of electronic and thermal Free Energies -458.200250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3342 -1.4442 -0.7335 1.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8537 -54.6369 -51.7075 -4.4470 0.2628 3.4610

JOB |

Energies

Energy Value Units
SCF Done: -458.300783359 Eh

Energy Value Units
HF -458.3007834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3342 -1.4442 -0.7335 1.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8537 -54.6369 -51.7075 -4.4470 0.2628 3.4610

JOB |

Energies

Energy Value Units
SCF Done: -458.300783359 Eh

Energy Value Units
HF -458.3007834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3342 -1.4442 -0.7335 1.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8537 -54.6369 -51.7075 -4.4470 0.2628 3.4610

JOB |

Energies

Energy Value Units
SCF Done: -458.319790147 Eh

Energy Value Units
HF -458.3197901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3410 -1.2699 -0.6130 1.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8436 -54.1326 -51.1176 -4.1933 0.2150 3.1824

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