GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/water CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498953
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: -459.315746277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7364 0.2076 3.3701 3.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
23.3302 -29.1564 -30.2398 -1.7843 7.1357 1.9747

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Energies

Energy Value Units
SCF Done: -459.315746277 Eh
Zero-point correction 0.157118 Eh
Thermal correction to Energy 0.172674 Eh
Thermal correction to Enthalpy 0.173618 Eh
Thermal correction to Gibbs Free Energy 0.114199 Eh
Sum of electronic and zero-point Energies -459.158628 Eh
Sum of electronic and thermal Energies -459.143073 Eh
Sum of electronic and thermal Enthalpies -459.142129 Eh
Sum of electronic and thermal Free Energies -459.201547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7364 0.2076 3.3701 3.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
23.3302 -29.1564 -30.2398 -1.7843 7.1357 1.9747

JOB |

Energies

Energy Value Units
SCF Done: -459.315746277 Eh

Energy Value Units
HF -459.3157463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7364 0.2076 3.3701 3.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
23.3302 -29.1564 -30.2398 -1.7843 7.1357 1.9747

JOB |

Energies

Energy Value Units
SCF Done: -459.315746277 Eh

Energy Value Units
HF -459.3157463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7364 0.2076 3.3701 3.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
23.3302 -29.1564 -30.2398 -1.7843 7.1357 1.9747

JOB |

Energies

Energy Value Units
SCF Done: -459.332418600 Eh

Energy Value Units
HF -459.3324186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5667 0.1921 3.1721 3.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
22.1469 -28.8330 -30.0105 -1.6072 6.9040 1.8674

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