GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497189
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: -688.330346028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9873 -0.0904 -1.8577 2.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9659 -49.0667 -88.2937 -0.9676 -6.1368 -4.8952

JOB |

Energies

Energy Value Units
SCF Done: -688.330346028 Eh
Zero-point correction 0.221584 Eh
Thermal correction to Energy 0.243736 Eh
Thermal correction to Enthalpy 0.244680 Eh
Thermal correction to Gibbs Free Energy 0.171888 Eh
Sum of electronic and zero-point Energies -688.108762 Eh
Sum of electronic and thermal Energies -688.086610 Eh
Sum of electronic and thermal Enthalpies -688.085666 Eh
Sum of electronic and thermal Free Energies -688.158458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9873 -0.0904 -1.8577 2.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9659 -49.0667 -88.2938 -0.9676 -6.1368 -4.8952

JOB |

Energies

Energy Value Units
SCF Done: -688.330346028 Eh

Energy Value Units
HF -688.330346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9873 -0.0904 -1.8577 2.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9659 -49.0667 -88.2937 -0.9676 -6.1368 -4.8952

JOB |

Energies

Energy Value Units
SCF Done: -688.330346028 Eh

Energy Value Units
HF -688.330346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9873 -0.0904 -1.8577 2.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9659 -49.0667 -88.2937 -0.9676 -6.1368 -4.8952

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -688.354321308 Eh

Energy Value Units
HF -688.3543213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9277 -0.0880 -1.7515 1.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9698 -48.7511 -86.6590 -0.8833 -5.8209 -4.7523

Report data Creative Commons License
This HTML file Creative Commons License