GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF80
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497290
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: -688.326639586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2369 -0.6908 1.2440 2.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4013 -74.3094 -52.7618 -5.8968 2.9396 9.2913

JOB |

Energies

Energy Value Units
SCF Done: -688.326639586 Eh
Zero-point correction 0.220195 Eh
Thermal correction to Energy 0.243210 Eh
Thermal correction to Enthalpy 0.244154 Eh
Thermal correction to Gibbs Free Energy 0.168882 Eh
Sum of electronic and zero-point Energies -688.106445 Eh
Sum of electronic and thermal Energies -688.083430 Eh
Sum of electronic and thermal Enthalpies -688.082485 Eh
Sum of electronic and thermal Free Energies -688.157757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2369 -0.6908 1.2440 2.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4013 -74.3094 -52.7618 -5.8968 2.9396 9.2913

JOB |

Energies

Energy Value Units
SCF Done: -688.326639586 Eh

Energy Value Units
HF -688.3266396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2369 -0.6908 1.2440 2.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4013 -74.3094 -52.7618 -5.8968 2.9396 9.2913

JOB |

Energies

Energy Value Units
SCF Done: -688.326639586 Eh

Energy Value Units
HF -688.3266396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2369 -0.6908 1.2440 2.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4013 -74.3094 -52.7618 -5.8968 2.9396 9.2913

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -688.350849908 Eh

Energy Value Units
HF -688.3508499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0948 -0.6021 1.1947 2.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0530 -73.1614 -52.1639 -5.6788 2.8705 8.9795

Report data Creative Commons License
This HTML file Creative Commons License