GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497235
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: -688.330746260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3514 0.9568 3.3105 6.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6636 -47.6749 -77.2698 13.1448 8.3058 -5.4919

JOB |

Energies

Energy Value Units
SCF Done: -688.330746260 Eh
Zero-point correction 0.221280 Eh
Thermal correction to Energy 0.243560 Eh
Thermal correction to Enthalpy 0.244505 Eh
Thermal correction to Gibbs Free Energy 0.171762 Eh
Sum of electronic and zero-point Energies -688.109466 Eh
Sum of electronic and thermal Energies -688.087186 Eh
Sum of electronic and thermal Enthalpies -688.086242 Eh
Sum of electronic and thermal Free Energies -688.158984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3514 0.9568 3.3105 6.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6636 -47.6749 -77.2698 13.1448 8.3058 -5.4919

JOB |

Energies

Energy Value Units
SCF Done: -688.330746260 Eh

Energy Value Units
HF -688.3307463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3514 0.9568 3.3105 6.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6636 -47.6749 -77.2698 13.1448 8.3058 -5.4919

JOB |

Energies

Energy Value Units
SCF Done: -688.330746260 Eh

Energy Value Units
HF -688.3307463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3514 0.9568 3.3105 6.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6636 -47.6749 -77.2698 13.1448 8.3058 -5.4919

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -688.354792205 Eh

Energy Value Units
HF -688.3547922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2129 0.9146 3.2132 6.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0554 -47.3260 -76.0028 12.8321 7.8569 -5.3047

Report data Creative Commons License
This HTML file Creative Commons License