GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498865
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: -458.400607421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2335 3.0781 -0.2213 4.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3925 -50.2937 -44.7990 -1.8687 0.2181 -0.6868

JOB |

Energies

Energy Value Units
SCF Done: -458.400607421 Eh
Zero-point correction 0.130926 Eh
Thermal correction to Energy 0.146051 Eh
Thermal correction to Enthalpy 0.146995 Eh
Thermal correction to Gibbs Free Energy 0.088253 Eh
Sum of electronic and zero-point Energies -458.269682 Eh
Sum of electronic and thermal Energies -458.254556 Eh
Sum of electronic and thermal Enthalpies -458.253612 Eh
Sum of electronic and thermal Free Energies -458.312354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2335 3.0782 -0.2213 4.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3925 -50.2937 -44.7990 -1.8687 0.2181 -0.6868

JOB |

Energies

Energy Value Units
SCF Done: -458.400607421 Eh

Energy Value Units
HF -458.4006074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2335 3.0781 -0.2213 4.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3925 -50.2937 -44.7990 -1.8687 0.2181 -0.6868

JOB |

Energies

Energy Value Units
SCF Done: -458.400607421 Eh

Energy Value Units
HF -458.4006074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2335 3.0781 -0.2213 4.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3925 -50.2937 -44.7990 -1.8687 0.2181 -0.6868

JOB |

Energies

Energy Value Units
SCF Done: -458.416445424 Eh

Energy Value Units
HF -458.4164454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0246 2.8820 -0.2169 4.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5139 -49.6066 -44.5414 -1.7254 0.3087 -0.6984

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