GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497040
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H31O15
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: -1147.67171411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9563 -6.5151 3.9740 8.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9077 -74.7004 -80.4823 -1.0374 26.4527 -8.1187

JOB |

Energies

Energy Value Units
SCF Done: -1147.67171411 Eh
Zero-point correction 0.381916 Eh
Thermal correction to Energy 0.419156 Eh
Thermal correction to Enthalpy 0.420101 Eh
Thermal correction to Gibbs Free Energy 0.311898 Eh
Sum of electronic and zero-point Energies -1147.289799 Eh
Sum of electronic and thermal Energies -1147.252558 Eh
Sum of electronic and thermal Enthalpies -1147.251614 Eh
Sum of electronic and thermal Free Energies -1147.359817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9563 -6.5151 3.9740 8.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9077 -74.7004 -80.4823 -1.0374 26.4527 -8.1187

JOB |

Energies

Energy Value Units
SCF Done: -1147.67171411 Eh

Energy Value Units
HF -1147.6717141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9563 -6.5151 3.9740 8.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9077 -74.7004 -80.4823 -1.0374 26.4527 -8.1187

JOB |

Energies

Energy Value Units
SCF Done: -1147.67171411 Eh

Energy Value Units
HF -1147.6717141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9563 -6.5151 3.9740 8.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9077 -74.7004 -80.4823 -1.0374 26.4527 -8.1187

JOB |

Energies

Energy Value Units
SCF Done: -1147.71160543 Eh

Energy Value Units
HF -1147.7116054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7500 -6.1398 3.7983 7.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9125 -73.5037 -79.6692 -0.5558 25.3675 -7.9755

Report data Creative Commons License
This HTML file Creative Commons License