GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF50
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498921
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: -458.400836348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1925 -0.0236 2.4538 5.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5986 -53.9185 -49.3249 0.0568 -2.9876 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -458.400836348 Eh
Zero-point correction 0.131366 Eh
Thermal correction to Energy 0.146327 Eh
Thermal correction to Enthalpy 0.147271 Eh
Thermal correction to Gibbs Free Energy 0.090074 Eh
Sum of electronic and zero-point Energies -458.269471 Eh
Sum of electronic and thermal Energies -458.254509 Eh
Sum of electronic and thermal Enthalpies -458.253565 Eh
Sum of electronic and thermal Free Energies -458.310762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1925 -0.0236 2.4538 5.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5986 -53.9186 -49.3249 0.0568 -2.9876 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -458.400836348 Eh

Energy Value Units
HF -458.4008363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1925 -0.0236 2.4538 5.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5986 -53.9185 -49.3249 0.0568 -2.9876 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -458.400836348 Eh

Energy Value Units
HF -458.4008363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1925 -0.0236 2.4538 5.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5986 -53.9185 -49.3249 0.0568 -2.9876 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -458.416786766 Eh

Energy Value Units
HF -458.4167868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9172 -0.0221 2.3797 5.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0923 -53.3283 -48.7405 0.0530 -2.8020 -0.0046

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