GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496998
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: -1147.67205230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3851 2.1549 -5.0488 7.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9365 -55.2345 -95.6794 -24.9110 -19.0222 -4.0095

JOB |

Energies

Energy Value Units
SCF Done: -1147.67205230 Eh
Zero-point correction 0.383040 Eh
Thermal correction to Energy 0.420025 Eh
Thermal correction to Enthalpy 0.420970 Eh
Thermal correction to Gibbs Free Energy 0.315875 Eh
Sum of electronic and zero-point Energies -1147.289012 Eh
Sum of electronic and thermal Energies -1147.252027 Eh
Sum of electronic and thermal Enthalpies -1147.251083 Eh
Sum of electronic and thermal Free Energies -1147.356178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3851 2.1549 -5.0488 7.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9365 -55.2345 -95.6794 -24.9110 -19.0222 -4.0095

JOB |

Energies

Energy Value Units
SCF Done: -1147.67205230 Eh

Energy Value Units
HF -1147.6720523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3851 2.1549 -5.0488 7.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9365 -55.2345 -95.6794 -24.9110 -19.0222 -4.0095

JOB |

Energies

Energy Value Units
SCF Done: -1147.67205230 Eh

Energy Value Units
HF -1147.6720523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3851 2.1549 -5.0488 7.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9365 -55.2345 -95.6794 -24.9110 -19.0222 -4.0095

JOB |

Energies

Energy Value Units
SCF Done: -1147.71197914 Eh

Energy Value Units
HF -1147.7119791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1188 2.0006 -4.8354 7.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7323 -54.8441 -94.3737 -23.8917 -18.4358 -4.1818

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