GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498855
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -458.401134007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 3.8517 1.9791 4.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1482 -53.3361 -35.8670 0.0393 0.0029 -13.4263

JOB |

Energies

Energy Value Units
SCF Done: -458.401134007 Eh
Zero-point correction 0.131028 Eh
Thermal correction to Energy 0.145387 Eh
Thermal correction to Enthalpy 0.146331 Eh
Thermal correction to Gibbs Free Energy 0.089372 Eh
Sum of electronic and zero-point Energies -458.270106 Eh
Sum of electronic and thermal Energies -458.255747 Eh
Sum of electronic and thermal Enthalpies -458.254803 Eh
Sum of electronic and thermal Free Energies -458.311762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 3.8517 1.9791 4.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1482 -53.3360 -35.8670 0.0393 0.0029 -13.4263

JOB |

Energies

Energy Value Units
SCF Done: -458.401134007 Eh

Energy Value Units
HF -458.401134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 3.8517 1.9791 4.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1482 -53.3361 -35.8670 0.0393 0.0029 -13.4263

JOB |

Energies

Energy Value Units
SCF Done: -458.401134007 Eh

Energy Value Units
HF -458.401134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 3.8517 1.9791 4.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1482 -53.3361 -35.8670 0.0393 0.0029 -13.4263

JOB |

Energies

Energy Value Units
SCF Done: -458.416613566 Eh

Energy Value Units
HF -458.4166136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 3.5657 1.8474 4.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0566 -52.6698 -35.8984 0.0363 0.0022 -12.9563

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