GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497411
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: -688.775477029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6545 2.9838 -3.5069 5.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6547 -42.3680 -40.3626 -6.7499 10.0065 -11.9761

JOB |

Energies

Energy Value Units
SCF Done: -688.775477029 Eh
Zero-point correction 0.233803 Eh
Thermal correction to Energy 0.255218 Eh
Thermal correction to Enthalpy 0.256162 Eh
Thermal correction to Gibbs Free Energy 0.186379 Eh
Sum of electronic and zero-point Energies -688.541674 Eh
Sum of electronic and thermal Energies -688.520259 Eh
Sum of electronic and thermal Enthalpies -688.519315 Eh
Sum of electronic and thermal Free Energies -688.589098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6545 2.9838 -3.5069 5.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6547 -42.3680 -40.3626 -6.7499 10.0065 -11.9761

JOB |

Energies

Energy Value Units
SCF Done: -688.775477029 Eh

Energy Value Units
HF -688.775477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6545 2.9838 -3.5069 5.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6547 -42.3680 -40.3626 -6.7499 10.0065 -11.9761

JOB |

Energies

Energy Value Units
SCF Done: -688.775477029 Eh

Energy Value Units
HF -688.775477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6545 2.9838 -3.5069 5.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6547 -42.3680 -40.3626 -6.7499 10.0065 -11.9761

JOB |

Energies

Energy Value Units
SCF Done: -688.799629343 Eh

Energy Value Units
HF -688.7996293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6439 2.7762 -3.4321 5.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8853 -41.8914 -39.9484 -6.6144 9.6188 -11.5937

Report data Creative Commons License
This HTML file Creative Commons License