GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF37
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498897
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: -458.402212657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1236 -5.7994 3.2316 6.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1441 -57.8139 -53.2466 2.9573 -13.0757 0.3736

JOB |

Energies

Energy Value Units
SCF Done: -458.402212657 Eh
Zero-point correction 0.131297 Eh
Thermal correction to Energy 0.145519 Eh
Thermal correction to Enthalpy 0.146463 Eh
Thermal correction to Gibbs Free Energy 0.090559 Eh
Sum of electronic and zero-point Energies -458.270916 Eh
Sum of electronic and thermal Energies -458.256694 Eh
Sum of electronic and thermal Enthalpies -458.255750 Eh
Sum of electronic and thermal Free Energies -458.311653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1236 -5.7994 3.2316 6.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1441 -57.8139 -53.2466 2.9573 -13.0757 0.3736

JOB |

Energies

Energy Value Units
SCF Done: -458.402212657 Eh

Energy Value Units
HF -458.4022127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1236 -5.7994 3.2316 6.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1441 -57.8139 -53.2466 2.9573 -13.0757 0.3736

JOB |

Energies

Energy Value Units
SCF Done: -458.402212657 Eh

Energy Value Units
HF -458.4022127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1236 -5.7994 3.2316 6.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1441 -57.8139 -53.2466 2.9573 -13.0757 0.3736

JOB |

Energies

Energy Value Units
SCF Done: -458.417982384 Eh

Energy Value Units
HF -458.4179824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0684 -5.3791 3.0682 6.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5911 -57.1014 -52.5435 2.8219 -12.4573 0.3238

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