GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497401
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: -688.772718779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1989 -1.8332 0.0590 2.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.2922 -62.8993 -37.8099 -4.5540 8.8183 -12.5157

JOB |

Energies

Energy Value Units
SCF Done: -688.772718779 Eh
Zero-point correction 0.232538 Eh
Thermal correction to Energy 0.254761 Eh
Thermal correction to Enthalpy 0.255705 Eh
Thermal correction to Gibbs Free Energy 0.182916 Eh
Sum of electronic and zero-point Energies -688.540181 Eh
Sum of electronic and thermal Energies -688.517958 Eh
Sum of electronic and thermal Enthalpies -688.517013 Eh
Sum of electronic and thermal Free Energies -688.589803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1989 -1.8332 0.0590 2.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.2922 -62.8993 -37.8099 -4.5540 8.8183 -12.5157

JOB |

Energies

Energy Value Units
SCF Done: -688.772718779 Eh

Energy Value Units
HF -688.7727188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1989 -1.8332 0.0590 2.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.2922 -62.8993 -37.8099 -4.5540 8.8183 -12.5157

JOB |

Energies

Energy Value Units
SCF Done: -688.772718779 Eh

Energy Value Units
HF -688.7727188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1989 -1.8332 0.0590 2.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.2922 -62.8993 -37.8099 -4.5540 8.8183 -12.5157

JOB |

Energies

Energy Value Units
SCF Done: -688.796833514 Eh

Energy Value Units
HF -688.7968335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1241 -1.8102 -0.0331 2.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.5529 -61.8818 -37.5053 -4.4082 8.6407 -11.9937

Report data Creative Commons License
This HTML file Creative Commons License