GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/water CONF55
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498955
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: -459.315772262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4758 -1.9377 -3.5220 4.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
2.2998 -32.1445 -31.8603 12.5159 -3.2169 -5.4232

JOB |

Energies

Energy Value Units
SCF Done: -459.315772262 Eh
Zero-point correction 0.157226 Eh
Thermal correction to Energy 0.172849 Eh
Thermal correction to Enthalpy 0.173793 Eh
Thermal correction to Gibbs Free Energy 0.114234 Eh
Sum of electronic and zero-point Energies -459.158546 Eh
Sum of electronic and thermal Energies -459.142923 Eh
Sum of electronic and thermal Enthalpies -459.141979 Eh
Sum of electronic and thermal Free Energies -459.201538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4758 -1.9377 -3.5220 4.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
2.2997 -32.1445 -31.8604 12.5159 -3.2169 -5.4232

JOB |

Energies

Energy Value Units
SCF Done: -459.315772262 Eh

Energy Value Units
HF -459.3157723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4758 -1.9377 -3.5220 4.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
2.2997 -32.1445 -31.8603 12.5159 -3.2169 -5.4232

JOB |

Energies

Energy Value Units
SCF Done: -459.315772262 Eh

Energy Value Units
HF -459.3157723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4758 -1.9377 -3.5220 4.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
2.2997 -32.1445 -31.8603 12.5159 -3.2169 -5.4232

JOB |

Energies

Energy Value Units
SCF Done: -459.332507214 Eh

Energy Value Units
HF -459.3325072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3585 -1.9792 -3.3440 3.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
1.8862 -31.4759 -31.6222 11.9808 -3.0616 -5.2412

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