GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497036
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: -1147.66714301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1619 -2.1483 2.2743 3.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7774 -92.2429 -69.1730 -16.3359 -28.3961 -2.5167

JOB |

Energies

Energy Value Units
SCF Done: -1147.66714301 Eh
Zero-point correction 0.381120 Eh
Thermal correction to Energy 0.419356 Eh
Thermal correction to Enthalpy 0.420300 Eh
Thermal correction to Gibbs Free Energy 0.309855 Eh
Sum of electronic and zero-point Energies -1147.286023 Eh
Sum of electronic and thermal Energies -1147.247787 Eh
Sum of electronic and thermal Enthalpies -1147.246843 Eh
Sum of electronic and thermal Free Energies -1147.357288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1619 -2.1483 2.2743 3.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7774 -92.2429 -69.1730 -16.3359 -28.3961 -2.5167

JOB |

Energies

Energy Value Units
SCF Done: -1147.66714301 Eh

Energy Value Units
HF -1147.667143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1619 -2.1483 2.2743 3.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7774 -92.2429 -69.1730 -16.3359 -28.3961 -2.5167

JOB |

Energies

Energy Value Units
SCF Done: -1147.66714301 Eh

Energy Value Units
HF -1147.667143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1619 -2.1483 2.2743 3.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7774 -92.2429 -69.1730 -16.3359 -28.3961 -2.5167

JOB |

Energies

Energy Value Units
SCF Done: -1147.70721586 Eh

Energy Value Units
HF -1147.7072159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9589 -2.1998 2.1121 3.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7750 -90.6102 -68.7395 -15.8245 -27.0204 -2.1940

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