GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/water CONF37
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498941
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: -459.317631655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0612 -3.8762 1.0232 4.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
15.4490 -28.7966 -36.7273 2.9927 6.1199 13.7661

JOB |

Energies

Energy Value Units
SCF Done: -459.317631655 Eh
Zero-point correction 0.156961 Eh
Thermal correction to Energy 0.172606 Eh
Thermal correction to Enthalpy 0.173550 Eh
Thermal correction to Gibbs Free Energy 0.113867 Eh
Sum of electronic and zero-point Energies -459.160670 Eh
Sum of electronic and thermal Energies -459.145026 Eh
Sum of electronic and thermal Enthalpies -459.144082 Eh
Sum of electronic and thermal Free Energies -459.203764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0612 -3.8762 1.0232 4.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
15.4490 -28.7966 -36.7273 2.9927 6.1199 13.7661

JOB |

Energies

Energy Value Units
SCF Done: -459.317631655 Eh

Energy Value Units
HF -459.3176317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0612 -3.8762 1.0232 4.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
15.4490 -28.7965 -36.7273 2.9927 6.1199 13.7661

JOB |

Energies

Energy Value Units
SCF Done: -459.317631655 Eh

Energy Value Units
HF -459.3176317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0612 -3.8762 1.0232 4.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
15.4490 -28.7965 -36.7273 2.9927 6.1199 13.7661

JOB |

Energies

Energy Value Units
SCF Done: -459.334265299 Eh

Energy Value Units
HF -459.3342653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8662 -3.7493 0.9870 4.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
14.6915 -28.4248 -36.3024 2.6775 5.8988 13.2405

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