GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF51
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497241
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18O9
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: 0 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: -688.330089610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4677 -0.2863 -3.9365 5.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9317 -67.1543 -48.8902 -10.6401 -9.6582 15.2851

JOB |

Energies

Energy Value Units
SCF Done: -688.330089610 Eh
Zero-point correction 0.221416 Eh
Thermal correction to Energy 0.243633 Eh
Thermal correction to Enthalpy 0.244577 Eh
Thermal correction to Gibbs Free Energy 0.172225 Eh
Sum of electronic and zero-point Energies -688.108673 Eh
Sum of electronic and thermal Energies -688.086456 Eh
Sum of electronic and thermal Enthalpies -688.085512 Eh
Sum of electronic and thermal Free Energies -688.157865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4677 -0.2863 -3.9365 5.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9317 -67.1543 -48.8902 -10.6401 -9.6582 15.2851

JOB |

Energies

Energy Value Units
SCF Done: -688.330089610 Eh

Energy Value Units
HF -688.3300896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4677 -0.2863 -3.9365 5.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9317 -67.1543 -48.8902 -10.6401 -9.6582 15.2851

JOB |

Energies

Energy Value Units
SCF Done: -688.330089610 Eh

Energy Value Units
HF -688.3300896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4677 -0.2863 -3.9365 5.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9317 -67.1543 -48.8902 -10.6401 -9.6582 15.2851

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -688.354052810 Eh

Energy Value Units
HF -688.3540528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3247 -0.2953 -3.8355 5.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1891 -66.1137 -48.4949 -10.2808 -9.2572 14.8521

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