GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/gas CONF18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498819
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: -458.300783454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3342 -1.4454 0.7328 1.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8678 -54.6287 -51.7061 -4.4482 -0.2650 -3.4629

JOB |

Energies

Energy Value Units
SCF Done: -458.300783454 Eh
Zero-point correction 0.138608 Eh
Thermal correction to Energy 0.151735 Eh
Thermal correction to Enthalpy 0.152679 Eh
Thermal correction to Gibbs Free Energy 0.100532 Eh
Sum of electronic and zero-point Energies -458.162175 Eh
Sum of electronic and thermal Energies -458.149049 Eh
Sum of electronic and thermal Enthalpies -458.148105 Eh
Sum of electronic and thermal Free Energies -458.200252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3342 -1.4454 0.7328 1.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8678 -54.6287 -51.7061 -4.4482 -0.2650 -3.4629

JOB |

Energies

Energy Value Units
SCF Done: -458.300783454 Eh

Energy Value Units
HF -458.3007835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3342 -1.4454 0.7328 1.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8678 -54.6287 -51.7061 -4.4482 -0.2650 -3.4629

JOB |

Energies

Energy Value Units
SCF Done: -458.300783454 Eh

Energy Value Units
HF -458.3007835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3342 -1.4454 0.7328 1.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8678 -54.6287 -51.7061 -4.4482 -0.2650 -3.4629

JOB |

Energies

Energy Value Units
SCF Done: -458.319791498 Eh

Energy Value Units
HF -458.3197915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3410 -1.2710 0.6125 1.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8568 -54.1250 -51.1161 -4.1944 -0.2174 -3.1844

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