GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497165
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: -688.324788335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2310 1.2611 3.4316 3.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9584 -70.3444 -61.7698 5.5944 -8.7776 -7.8338

JOB |

Energies

Energy Value Units
SCF Done: -688.324788335 Eh
Zero-point correction 0.220161 Eh
Thermal correction to Energy 0.243423 Eh
Thermal correction to Enthalpy 0.244367 Eh
Thermal correction to Gibbs Free Energy 0.167451 Eh
Sum of electronic and zero-point Energies -688.104628 Eh
Sum of electronic and thermal Energies -688.081366 Eh
Sum of electronic and thermal Enthalpies -688.080421 Eh
Sum of electronic and thermal Free Energies -688.157337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2310 1.2611 3.4316 3.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9584 -70.3444 -61.7698 5.5944 -8.7776 -7.8338

JOB |

Energies

Energy Value Units
SCF Done: -688.324788335 Eh

Energy Value Units
HF -688.3247883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2310 1.2611 3.4316 3.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9584 -70.3444 -61.7698 5.5944 -8.7776 -7.8338

JOB |

Energies

Energy Value Units
SCF Done: -688.324788335 Eh

Energy Value Units
HF -688.3247883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2310 1.2611 3.4316 3.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9584 -70.3444 -61.7698 5.5944 -8.7776 -7.8338

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -688.349521996 Eh

Energy Value Units
HF -688.349522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2336 1.1486 3.2813 3.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2601 -69.2844 -61.0812 5.2716 -8.3313 -7.4841

Report data Creative Commons License
This HTML file Creative Commons License