GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/water CONF45
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498949
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: -459.317769809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8125 3.9031 0.4557 4.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
10.3557 -23.0666 -38.1575 3.4356 -5.2058 -0.3661

JOB |

Energies

Energy Value Units
SCF Done: -459.317769809 Eh
Zero-point correction 0.157174 Eh
Thermal correction to Energy 0.172611 Eh
Thermal correction to Enthalpy 0.173555 Eh
Thermal correction to Gibbs Free Energy 0.114792 Eh
Sum of electronic and zero-point Energies -459.160596 Eh
Sum of electronic and thermal Energies -459.145159 Eh
Sum of electronic and thermal Enthalpies -459.144215 Eh
Sum of electronic and thermal Free Energies -459.202978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8125 3.9031 0.4557 4.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
10.3557 -23.0666 -38.1575 3.4356 -5.2058 -0.3661

JOB |

Energies

Energy Value Units
SCF Done: -459.317769809 Eh

Energy Value Units
HF -459.3177698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8125 3.9031 0.4557 4.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
10.3557 -23.0666 -38.1575 3.4356 -5.2058 -0.3661

JOB |

Energies

Energy Value Units
SCF Done: -459.317769809 Eh

Energy Value Units
HF -459.3177698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8125 3.9031 0.4557 4.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
10.3557 -23.0666 -38.1575 3.4356 -5.2058 -0.3661

JOB |

Energies

Energy Value Units
SCF Done: -459.334409744 Eh

Energy Value Units
HF -459.3344097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6372 3.7790 0.4380 4.1416

Quadrupole moment

XX YY ZZ XY XZ YZ
9.6878 -22.9299 -37.6502 3.4728 -4.9928 -0.3232

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