GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497157
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: -688.330494828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2421 -10.3920 1.2316 10.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6858 -45.3607 -70.6076 -1.9522 4.1347 16.7670

JOB |

Energies

Energy Value Units
SCF Done: -688.330494828 Eh
Zero-point correction 0.221361 Eh
Thermal correction to Energy 0.243660 Eh
Thermal correction to Enthalpy 0.244605 Eh
Thermal correction to Gibbs Free Energy 0.171990 Eh
Sum of electronic and zero-point Energies -688.109134 Eh
Sum of electronic and thermal Energies -688.086834 Eh
Sum of electronic and thermal Enthalpies -688.085890 Eh
Sum of electronic and thermal Free Energies -688.158504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2421 -10.3920 1.2316 10.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6858 -45.3607 -70.6076 -1.9522 4.1347 16.7670

JOB |

Energies

Energy Value Units
SCF Done: -688.330494828 Eh

Energy Value Units
HF -688.3304948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2421 -10.3920 1.2316 10.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6858 -45.3607 -70.6076 -1.9522 4.1347 16.7670

JOB |

Energies

Energy Value Units
SCF Done: -688.330494828 Eh

Energy Value Units
HF -688.3304948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2421 -10.3920 1.2316 10.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6858 -45.3607 -70.6076 -1.9522 4.1347 16.7670

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -688.354494422 Eh

Energy Value Units
HF -688.3544944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2506 -10.0315 1.2113 10.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8774 -44.9506 -69.5680 -1.9800 3.8612 16.2026

Report data Creative Commons License
This HTML file Creative Commons License