GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497000
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: -1147.67397774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5920 2.9527 3.2964 7.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2500 -97.3137 -64.2515 2.6746 6.5387 -2.1267

JOB |

Energies

Energy Value Units
SCF Done: -1147.67397774 Eh
Zero-point correction 0.382259 Eh
Thermal correction to Energy 0.419247 Eh
Thermal correction to Enthalpy 0.420191 Eh
Thermal correction to Gibbs Free Energy 0.313664 Eh
Sum of electronic and zero-point Energies -1147.291719 Eh
Sum of electronic and thermal Energies -1147.254731 Eh
Sum of electronic and thermal Enthalpies -1147.253787 Eh
Sum of electronic and thermal Free Energies -1147.360314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5920 2.9527 3.2964 7.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2500 -97.3137 -64.2515 2.6746 6.5387 -2.1267

JOB |

Energies

Energy Value Units
SCF Done: -1147.67397774 Eh

Energy Value Units
HF -1147.6739777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5920 2.9527 3.2964 7.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2500 -97.3137 -64.2515 2.6746 6.5387 -2.1267

JOB |

Energies

Energy Value Units
SCF Done: -1147.67397774 Eh

Energy Value Units
HF -1147.6739777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5920 2.9527 3.2964 7.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2500 -97.3137 -64.2515 2.6746 6.5387 -2.1267

JOB |

Energies

Energy Value Units
SCF Done: -1147.71368982 Eh

Energy Value Units
HF -1147.7136898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3686 3.0582 3.2453 6.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0271 -95.2941 -63.9240 2.3747 6.1755 -1.8595

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