GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/gas CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498823
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: -458.300783418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3332 -1.4461 0.7332 1.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8575 -54.6342 -51.7076 -4.4474 -0.2650 -3.4623

JOB |

Energies

Energy Value Units
SCF Done: -458.300783418 Eh
Zero-point correction 0.138611 Eh
Thermal correction to Energy 0.151736 Eh
Thermal correction to Enthalpy 0.152680 Eh
Thermal correction to Gibbs Free Energy 0.100536 Eh
Sum of electronic and zero-point Energies -458.162172 Eh
Sum of electronic and thermal Energies -458.149048 Eh
Sum of electronic and thermal Enthalpies -458.148103 Eh
Sum of electronic and thermal Free Energies -458.200247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3332 -1.4461 0.7332 1.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8575 -54.6342 -51.7076 -4.4474 -0.2650 -3.4623

JOB |

Energies

Energy Value Units
SCF Done: -458.300783418 Eh

Energy Value Units
HF -458.3007834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3332 -1.4461 0.7332 1.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8575 -54.6342 -51.7076 -4.4474 -0.2650 -3.4623

JOB |

Energies

Energy Value Units
SCF Done: -458.300783418 Eh

Energy Value Units
HF -458.3007834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3332 -1.4461 0.7332 1.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8575 -54.6342 -51.7076 -4.4474 -0.2650 -3.4623

JOB |

Energies

Energy Value Units
SCF Done: -458.319791263 Eh

Energy Value Units
HF -458.3197913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3400 -1.2716 0.6129 1.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8474 -54.1302 -51.1174 -4.1936 -0.2173 -3.1839

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