GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497227
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: -688.330578642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8550 1.5402 1.4814 2.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9573 -69.3750 -29.1334 -0.7578 -13.3242 7.4530

JOB |

Energies

Energy Value Units
SCF Done: -688.330578642 Eh
Zero-point correction 0.221069 Eh
Thermal correction to Energy 0.243425 Eh
Thermal correction to Enthalpy 0.244369 Eh
Thermal correction to Gibbs Free Energy 0.171545 Eh
Sum of electronic and zero-point Energies -688.109509 Eh
Sum of electronic and thermal Energies -688.087154 Eh
Sum of electronic and thermal Enthalpies -688.086210 Eh
Sum of electronic and thermal Free Energies -688.159034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8550 1.5402 1.4814 2.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9573 -69.3750 -29.1334 -0.7578 -13.3242 7.4530

JOB |

Energies

Energy Value Units
SCF Done: -688.330578642 Eh

Energy Value Units
HF -688.3305786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8550 1.5402 1.4814 2.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9573 -69.3750 -29.1334 -0.7578 -13.3242 7.4530

JOB |

Energies

Energy Value Units
SCF Done: -688.330578642 Eh

Energy Value Units
HF -688.3305786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8550 1.5402 1.4814 2.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9573 -69.3750 -29.1334 -0.7578 -13.3242 7.4530

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -688.354598747 Eh

Energy Value Units
HF -688.3545987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8035 1.5294 1.3851 2.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4051 -68.3198 -29.3216 -0.7729 -12.8630 7.2567

Report data Creative Commons License
This HTML file Creative Commons License