GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497004
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: -1147.67170620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7851 -8.1544 2.1972 8.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2620 -80.7577 -105.3930 2.8940 15.3458 -11.8828

JOB |

Energies

Energy Value Units
SCF Done: -1147.67170620 Eh
Zero-point correction 0.381501 Eh
Thermal correction to Energy 0.419304 Eh
Thermal correction to Enthalpy 0.420249 Eh
Thermal correction to Gibbs Free Energy 0.310901 Eh
Sum of electronic and zero-point Energies -1147.290205 Eh
Sum of electronic and thermal Energies -1147.252402 Eh
Sum of electronic and thermal Enthalpies -1147.251458 Eh
Sum of electronic and thermal Free Energies -1147.360806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7851 -8.1544 2.1972 8.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2620 -80.7576 -105.3930 2.8940 15.3458 -11.8828

JOB |

Energies

Energy Value Units
SCF Done: -1147.67170620 Eh

Energy Value Units
HF -1147.6717062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7851 -8.1544 2.1972 8.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2620 -80.7577 -105.3930 2.8940 15.3458 -11.8828

JOB |

Energies

Energy Value Units
SCF Done: -1147.67170620 Eh

Energy Value Units
HF -1147.6717062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7851 -8.1544 2.1972 8.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2620 -80.7577 -105.3930 2.8940 15.3458 -11.8828

JOB |

Energies

Energy Value Units
SCF Done: -1147.71137412 Eh

Energy Value Units
HF -1147.7113741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7953 -7.8014 2.1851 8.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.4813 -79.3098 -103.5875 2.6720 14.9376 -11.5749

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