GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497205
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: -688.326944137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9938 1.4071 1.8248 3.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8573 -64.2623 -58.2186 0.1557 13.2975 -12.9578

JOB |

Energies

Energy Value Units
SCF Done: -688.326944137 Eh
Zero-point correction 0.220757 Eh
Thermal correction to Energy 0.243537 Eh
Thermal correction to Enthalpy 0.244481 Eh
Thermal correction to Gibbs Free Energy 0.170270 Eh
Sum of electronic and zero-point Energies -688.106187 Eh
Sum of electronic and thermal Energies -688.083408 Eh
Sum of electronic and thermal Enthalpies -688.082463 Eh
Sum of electronic and thermal Free Energies -688.156674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9938 1.4071 1.8248 3.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8573 -64.2623 -58.2186 0.1557 13.2975 -12.9578

JOB |

Energies

Energy Value Units
SCF Done: -688.326944137 Eh

Energy Value Units
HF -688.3269441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9938 1.4071 1.8248 3.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8573 -64.2623 -58.2186 0.1557 13.2975 -12.9578

JOB |

Energies

Energy Value Units
SCF Done: -688.326944137 Eh

Energy Value Units
HF -688.3269441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9938 1.4071 1.8248 3.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8573 -64.2623 -58.2186 0.1557 13.2975 -12.9578

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -688.351127485 Eh

Energy Value Units
HF -688.3511275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8376 1.3418 1.7515 3.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8938 -63.3973 -57.6530 0.0703 12.7469 -12.5108

Report data Creative Commons License
This HTML file Creative Commons License