GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF68
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497050
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: -1147.67079462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0574 0.9805 -4.5145 5.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0498 -65.5221 -90.7067 10.0338 26.3295 7.8878

JOB |

Energies

Energy Value Units
SCF Done: -1147.67079462 Eh
Zero-point correction 0.382140 Eh
Thermal correction to Energy 0.419723 Eh
Thermal correction to Enthalpy 0.420667 Eh
Thermal correction to Gibbs Free Energy 0.312950 Eh
Sum of electronic and zero-point Energies -1147.288654 Eh
Sum of electronic and thermal Energies -1147.251072 Eh
Sum of electronic and thermal Enthalpies -1147.250128 Eh
Sum of electronic and thermal Free Energies -1147.357845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0574 0.9805 -4.5145 5.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0499 -65.5221 -90.7067 10.0339 26.3295 7.8878

JOB |

Energies

Energy Value Units
SCF Done: -1147.67079462 Eh

Energy Value Units
HF -1147.6707946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0574 0.9805 -4.5145 5.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0498 -65.5221 -90.7067 10.0338 26.3295 7.8878

JOB |

Energies

Energy Value Units
SCF Done: -1147.67079462 Eh

Energy Value Units
HF -1147.6707946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0574 0.9805 -4.5145 5.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0498 -65.5221 -90.7067 10.0338 26.3295 7.8878

JOB |

Energies

Energy Value Units
SCF Done: -1147.71080128 Eh

Energy Value Units
HF -1147.7108013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9939 1.0959 -4.5363 5.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8179 -64.7087 -89.4754 9.5915 25.3467 7.5695

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