GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497020
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: -1147.66890106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8886 -0.2093 -0.4149 1.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9370 -74.7888 -85.0943 0.8806 3.2277 -31.4212

JOB |

Energies

Energy Value Units
SCF Done: -1147.66890106 Eh
Zero-point correction 0.381024 Eh
Thermal correction to Energy 0.418832 Eh
Thermal correction to Enthalpy 0.419776 Eh
Thermal correction to Gibbs Free Energy 0.311397 Eh
Sum of electronic and zero-point Energies -1147.287877 Eh
Sum of electronic and thermal Energies -1147.250069 Eh
Sum of electronic and thermal Enthalpies -1147.249125 Eh
Sum of electronic and thermal Free Energies -1147.357504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8886 -0.2093 -0.4149 1.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9370 -74.7888 -85.0943 0.8806 3.2277 -31.4212

JOB |

Energies

Energy Value Units
SCF Done: -1147.66890106 Eh

Energy Value Units
HF -1147.6689011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8886 -0.2093 -0.4149 1.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9370 -74.7888 -85.0943 0.8806 3.2277 -31.4212

JOB |

Energies

Energy Value Units
SCF Done: -1147.66890106 Eh

Energy Value Units
HF -1147.6689011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8886 -0.2093 -0.4149 1.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9370 -74.7888 -85.0943 0.8806 3.2277 -31.4212

JOB |

Energies

Energy Value Units
SCF Done: -1147.70894934 Eh

Energy Value Units
HF -1147.7089493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9766 -0.2032 -0.4186 1.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5947 -73.4384 -84.3822 0.7957 3.3883 -30.3433

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