GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497173
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: -688.326447035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3616 1.0670 5.8936 7.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9755 -45.0634 -71.0956 -9.7552 7.9463 7.8652

JOB |

Energies

Energy Value Units
SCF Done: -688.326447035 Eh
Zero-point correction 0.220165 Eh
Thermal correction to Energy 0.243212 Eh
Thermal correction to Enthalpy 0.244156 Eh
Thermal correction to Gibbs Free Energy 0.168227 Eh
Sum of electronic and zero-point Energies -688.106282 Eh
Sum of electronic and thermal Energies -688.083235 Eh
Sum of electronic and thermal Enthalpies -688.082291 Eh
Sum of electronic and thermal Free Energies -688.158220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3616 1.0670 5.8936 7.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9755 -45.0634 -71.0956 -9.7552 7.9463 7.8652

JOB |

Energies

Energy Value Units
SCF Done: -688.326447035 Eh

Energy Value Units
HF -688.326447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3616 1.0670 5.8936 7.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9755 -45.0634 -71.0956 -9.7552 7.9463 7.8652

JOB |

Energies

Energy Value Units
SCF Done: -688.326447035 Eh

Energy Value Units
HF -688.326447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3616 1.0670 5.8936 7.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9755 -45.0634 -71.0956 -9.7552 7.9463 7.8652

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -688.350647116 Eh

Energy Value Units
HF -688.3506471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2423 1.0029 5.6759 7.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9757 -44.8331 -69.9409 -9.1812 7.5148 7.5963

Report data Creative Commons License
This HTML file Creative Commons License