GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/gas CONF22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498829
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: -458.300783297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3346 -1.4462 -0.7301 1.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8535 -54.6262 -51.7189 4.4439 -0.2659 3.4629

JOB |

Energies

Energy Value Units
SCF Done: -458.300783297 Eh
Zero-point correction 0.138607 Eh
Thermal correction to Energy 0.151736 Eh
Thermal correction to Enthalpy 0.152681 Eh
Thermal correction to Gibbs Free Energy 0.100527 Eh
Sum of electronic and zero-point Energies -458.162176 Eh
Sum of electronic and thermal Energies -458.149047 Eh
Sum of electronic and thermal Enthalpies -458.148103 Eh
Sum of electronic and thermal Free Energies -458.200257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3346 -1.4462 -0.7301 1.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8535 -54.6262 -51.7189 4.4439 -0.2659 3.4629

JOB |

Energies

Energy Value Units
SCF Done: -458.300783297 Eh

Energy Value Units
HF -458.3007833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3346 -1.4462 -0.7301 1.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8535 -54.6262 -51.7189 4.4439 -0.2659 3.4629

JOB |

Energies

Energy Value Units
SCF Done: -458.300783297 Eh

Energy Value Units
HF -458.3007833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3346 -1.4462 -0.7301 1.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8535 -54.6262 -51.7189 4.4439 -0.2659 3.4629

JOB |

Energies

Energy Value Units
SCF Done: -458.319790309 Eh

Energy Value Units
HF -458.3197903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3416 -1.2717 -0.6098 1.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8436 -54.1228 -51.1280 4.1904 -0.2183 3.1844

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