GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497437
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: -688.770727743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2299 4.6605 -2.5511 5.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3586 -32.1941 -66.0841 -4.1885 -9.7153 -2.1810

JOB |

Energies

Energy Value Units
SCF Done: -688.770727743 Eh
Zero-point correction 0.233189 Eh
Thermal correction to Energy 0.255488 Eh
Thermal correction to Enthalpy 0.256432 Eh
Thermal correction to Gibbs Free Energy 0.183832 Eh
Sum of electronic and zero-point Energies -688.537538 Eh
Sum of electronic and thermal Energies -688.515240 Eh
Sum of electronic and thermal Enthalpies -688.514295 Eh
Sum of electronic and thermal Free Energies -688.586895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2299 4.6605 -2.5511 5.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3586 -32.1941 -66.0841 -4.1885 -9.7153 -2.1810

JOB |

Energies

Energy Value Units
SCF Done: -688.770727743 Eh

Energy Value Units
HF -688.7707277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2299 4.6605 -2.5511 5.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3586 -32.1941 -66.0841 -4.1885 -9.7153 -2.1810

JOB |

Energies

Energy Value Units
SCF Done: -688.770727743 Eh

Energy Value Units
HF -688.7707277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2299 4.6605 -2.5511 5.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3586 -32.1941 -66.0841 -4.1885 -9.7153 -2.1810

JOB |

Energies

Energy Value Units
SCF Done: -688.795176515 Eh

Energy Value Units
HF -688.7951765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2175 4.3962 -2.4115 5.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0584 -32.1605 -65.0006 -4.0744 -9.2779 -2.1808

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