GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497409
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H19O9
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: -688.764365434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1432 -2.5390 0.9497 2.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
12.2688 -36.8258 -53.5692 -7.0756 -4.7107 2.8405

JOB |

Energies

Energy Value Units
SCF Done: -688.764365434 Eh
Zero-point correction 0.230899 Eh
Thermal correction to Energy 0.254494 Eh
Thermal correction to Enthalpy 0.255439 Eh
Thermal correction to Gibbs Free Energy 0.176209 Eh
Sum of electronic and zero-point Energies -688.533466 Eh
Sum of electronic and thermal Energies -688.509871 Eh
Sum of electronic and thermal Enthalpies -688.508927 Eh
Sum of electronic and thermal Free Energies -688.588156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1432 -2.5390 0.9497 2.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
12.2688 -36.8258 -53.5692 -7.0756 -4.7107 2.8405

JOB |

Energies

Energy Value Units
SCF Done: -688.764365434 Eh

Energy Value Units
HF -688.7643654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1432 -2.5390 0.9497 2.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
12.2688 -36.8258 -53.5692 -7.0756 -4.7107 2.8405

JOB |

Energies

Energy Value Units
SCF Done: -688.764365434 Eh

Energy Value Units
HF -688.7643654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1432 -2.5390 0.9497 2.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
12.2688 -36.8258 -53.5692 -7.0756 -4.7107 2.8405

JOB |

Energies

Energy Value Units
SCF Done: -688.788819461 Eh

Energy Value Units
HF -688.7888195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0473 -2.4016 0.7703 2.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
11.2957 -36.4682 -52.9902 -6.8833 -4.4833 2.7298

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