GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495422
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H10O5
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: -382.395175193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9657 0.5882 1.7865 2.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0194 -31.6826 -33.1421 0.6800 -0.8942 -16.7874

JOB |

Energies

Energy Value Units
SCF Done: -382.395175193 Eh
Zero-point correction 0.119889 Eh
Thermal correction to Energy 0.131235 Eh
Thermal correction to Enthalpy 0.132179 Eh
Thermal correction to Gibbs Free Energy 0.084253 Eh
Sum of electronic and zero-point Energies -382.275286 Eh
Sum of electronic and thermal Energies -382.263940 Eh
Sum of electronic and thermal Enthalpies -382.262996 Eh
Sum of electronic and thermal Free Energies -382.310922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9657 0.5882 1.7865 2.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0194 -31.6826 -33.1421 0.6800 -0.8942 -16.7874

JOB |

Energies

Energy Value Units
SCF Done: -382.395175193 Eh

Energy Value Units
HF -382.3951752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9657 0.5882 1.7865 2.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0194 -31.6826 -33.1421 0.6800 -0.8942 -16.7874

JOB |

Energies

Energy Value Units
SCF Done: -382.395175193 Eh

Energy Value Units
HF -382.3951752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9657 0.5882 1.7865 2.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0194 -31.6826 -33.1421 0.6800 -0.8942 -16.7874

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -382.408754849 Eh

Energy Value Units
HF -382.4087548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9162 0.5581 1.6923 2.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8652 -31.3682 -32.8212 0.6529 -0.8319 -16.0672

Report data Creative Commons License
This HTML file Creative Commons License