GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497397
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: -688.767164956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9703 -0.5122 2.6909 10.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3152 -15.1745 -54.4958 -5.3288 -2.2861 -8.6860

JOB |

Energies

Energy Value Units
SCF Done: -688.767164956 Eh
Zero-point correction 0.231409 Eh
Thermal correction to Energy 0.254827 Eh
Thermal correction to Enthalpy 0.255771 Eh
Thermal correction to Gibbs Free Energy 0.177937 Eh
Sum of electronic and zero-point Energies -688.535756 Eh
Sum of electronic and thermal Energies -688.512338 Eh
Sum of electronic and thermal Enthalpies -688.511394 Eh
Sum of electronic and thermal Free Energies -688.589228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9703 -0.5122 2.6910 10.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3152 -15.1746 -54.4958 -5.3288 -2.2861 -8.6860

JOB |

Energies

Energy Value Units
SCF Done: -688.767164956 Eh

Energy Value Units
HF -688.767165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9703 -0.5122 2.6909 10.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3152 -15.1745 -54.4958 -5.3288 -2.2861 -8.6860

JOB |

Energies

Energy Value Units
SCF Done: -688.767164956 Eh

Energy Value Units
HF -688.767165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9703 -0.5122 2.6909 10.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3152 -15.1745 -54.4958 -5.3288 -2.2861 -8.6860

JOB |

Energies

Energy Value Units
SCF Done: -688.791635304 Eh

Energy Value Units
HF -688.7916353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6228 -0.5393 2.4851 9.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5626 -15.7870 -53.7406 -5.2283 -2.1092 -8.3880

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