GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497024
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: -1147.67152754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0155 3.5597 4.8912 6.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1288 -77.2190 -81.9993 -0.0661 -32.7658 -8.0738

JOB |

Energies

Energy Value Units
SCF Done: -1147.67152754 Eh
Zero-point correction 0.381737 Eh
Thermal correction to Energy 0.418890 Eh
Thermal correction to Enthalpy 0.419834 Eh
Thermal correction to Gibbs Free Energy 0.312428 Eh
Sum of electronic and zero-point Energies -1147.289791 Eh
Sum of electronic and thermal Energies -1147.252637 Eh
Sum of electronic and thermal Enthalpies -1147.251693 Eh
Sum of electronic and thermal Free Energies -1147.359099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0155 3.5597 4.8912 6.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1288 -77.2190 -81.9993 -0.0661 -32.7658 -8.0738

JOB |

Energies

Energy Value Units
SCF Done: -1147.67152754 Eh

Energy Value Units
HF -1147.6715275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0155 3.5597 4.8912 6.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1288 -77.2190 -81.9993 -0.0661 -32.7658 -8.0738

JOB |

Energies

Energy Value Units
SCF Done: -1147.67152754 Eh

Energy Value Units
HF -1147.6715275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0155 3.5597 4.8912 6.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1288 -77.2190 -81.9993 -0.0661 -32.7658 -8.0738

JOB |

Energies

Energy Value Units
SCF Done: -1147.71139036 Eh

Energy Value Units
HF -1147.7113904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 3.3270 4.6366 5.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7752 -76.3220 -81.0274 0.1216 -31.5036 -7.6432

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