GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497042
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: -1147.67150123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4606 -9.4856 2.9526 11.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7559 -79.3804 -84.4846 -0.5194 16.7309 15.8067

JOB |

Energies

Energy Value Units
SCF Done: -1147.67150123 Eh
Zero-point correction 0.381516 Eh
Thermal correction to Energy 0.419134 Eh
Thermal correction to Enthalpy 0.420079 Eh
Thermal correction to Gibbs Free Energy 0.311844 Eh
Sum of electronic and zero-point Energies -1147.289985 Eh
Sum of electronic and thermal Energies -1147.252367 Eh
Sum of electronic and thermal Enthalpies -1147.251423 Eh
Sum of electronic and thermal Free Energies -1147.359657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4606 -9.4856 2.9526 11.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7559 -79.3804 -84.4846 -0.5194 16.7309 15.8067

JOB |

Energies

Energy Value Units
SCF Done: -1147.67150123 Eh

Energy Value Units
HF -1147.6715012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4606 -9.4856 2.9526 11.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7559 -79.3804 -84.4846 -0.5194 16.7309 15.8067

JOB |

Energies

Energy Value Units
SCF Done: -1147.67150123 Eh

Energy Value Units
HF -1147.6715012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4606 -9.4856 2.9526 11.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7559 -79.3804 -84.4846 -0.5194 16.7309 15.8067

JOB |

Energies

Energy Value Units
SCF Done: -1147.71118441 Eh

Energy Value Units
HF -1147.7111844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3679 -9.1342 2.8026 11.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9279 -78.1156 -83.2969 -0.2586 16.3255 15.3574

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