GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498887
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: -458.400990182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0141 -2.9839 2.9067 4.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2756 -50.6995 -38.9433 0.0183 0.0136 14.0148

JOB |

Energies

Energy Value Units
SCF Done: -458.400990182 Eh
Zero-point correction 0.130809 Eh
Thermal correction to Energy 0.145329 Eh
Thermal correction to Enthalpy 0.146273 Eh
Thermal correction to Gibbs Free Energy 0.089023 Eh
Sum of electronic and zero-point Energies -458.270182 Eh
Sum of electronic and thermal Energies -458.255661 Eh
Sum of electronic and thermal Enthalpies -458.254717 Eh
Sum of electronic and thermal Free Energies -458.311967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0141 -2.9839 2.9067 4.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2756 -50.6995 -38.9433 0.0183 0.0136 14.0148

JOB |

Energies

Energy Value Units
SCF Done: -458.400990182 Eh

Energy Value Units
HF -458.4009902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0141 -2.9839 2.9067 4.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2756 -50.6995 -38.9433 0.0183 0.0136 14.0148

JOB |

Energies

Energy Value Units
SCF Done: -458.400990182 Eh

Energy Value Units
HF -458.4009902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0141 -2.9839 2.9067 4.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2756 -50.6995 -38.9433 0.0183 0.0136 14.0148

JOB |

Energies

Energy Value Units
SCF Done: -458.416421594 Eh

Energy Value Units
HF -458.4164216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0129 -2.7467 2.6969 3.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3753 -50.1176 -38.8578 0.0167 0.0119 13.5458

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