GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/water CONF46
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498951
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13O6
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: -459.317713573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2677 -3.5918 -0.7083 3.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
15.8564 -20.3329 -41.7202 -1.8183 -4.9185 2.3664

JOB |

Energies

Energy Value Units
SCF Done: -459.317713573 Eh
Zero-point correction 0.157001 Eh
Thermal correction to Energy 0.172567 Eh
Thermal correction to Enthalpy 0.173511 Eh
Thermal correction to Gibbs Free Energy 0.113893 Eh
Sum of electronic and zero-point Energies -459.160712 Eh
Sum of electronic and thermal Energies -459.145147 Eh
Sum of electronic and thermal Enthalpies -459.144202 Eh
Sum of electronic and thermal Free Energies -459.203821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2677 -3.5918 -0.7083 3.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
15.8564 -20.3329 -41.7202 -1.8183 -4.9185 2.3664

JOB |

Energies

Energy Value Units
SCF Done: -459.317713573 Eh

Energy Value Units
HF -459.3177136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2677 -3.5918 -0.7083 3.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
15.8564 -20.3329 -41.7202 -1.8183 -4.9185 2.3664

JOB |

Energies

Energy Value Units
SCF Done: -459.317713573 Eh

Energy Value Units
HF -459.3177136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2677 -3.5918 -0.7083 3.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
15.8564 -20.3329 -41.7202 -1.8183 -4.9185 2.3664

JOB |

Energies

Energy Value Units
SCF Done: -459.334339987 Eh

Energy Value Units
HF -459.33434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1206 -3.4816 -0.6864 3.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
15.0323 -20.3252 -41.1134 -1.9327 -4.7316 2.2356

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