GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497431
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H19O9
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: 1 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: -688.775689393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7919 1.3878 3.5169 4.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6015 -48.1504 -39.9008 -18.1713 8.9422 -8.4068

JOB |

Energies

Energy Value Units
SCF Done: -688.775689393 Eh
Zero-point correction 0.233532 Eh
Thermal correction to Energy 0.255069 Eh
Thermal correction to Enthalpy 0.256013 Eh
Thermal correction to Gibbs Free Energy 0.185926 Eh
Sum of electronic and zero-point Energies -688.542158 Eh
Sum of electronic and thermal Energies -688.520620 Eh
Sum of electronic and thermal Enthalpies -688.519676 Eh
Sum of electronic and thermal Free Energies -688.589763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7919 1.3878 3.5169 4.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6015 -48.1504 -39.9008 -18.1713 8.9422 -8.4068

JOB |

Energies

Energy Value Units
SCF Done: -688.775689393 Eh

Energy Value Units
HF -688.7756894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7919 1.3878 3.5169 4.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6015 -48.1504 -39.9008 -18.1713 8.9422 -8.4068

JOB |

Energies

Energy Value Units
SCF Done: -688.775689393 Eh

Energy Value Units
HF -688.7756894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7919 1.3878 3.5169 4.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6015 -48.1504 -39.9008 -18.1713 8.9422 -8.4068

JOB |

Energies

Energy Value Units
SCF Done: -688.799797114 Eh

Energy Value Units
HF -688.7997971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7715 1.2146 3.4016 4.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2058 -47.3662 -39.5528 -17.5359 8.5477 -8.1592

Report data Creative Commons License
This HTML file Creative Commons License