GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497034
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: -1147.67093828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4368 7.1190 2.5665 8.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1205 -79.5824 -81.8284 -17.2129 22.7378 3.3127

JOB |

Energies

Energy Value Units
SCF Done: -1147.67093828 Eh
Zero-point correction 0.382093 Eh
Thermal correction to Energy 0.419406 Eh
Thermal correction to Enthalpy 0.420350 Eh
Thermal correction to Gibbs Free Energy 0.313651 Eh
Sum of electronic and zero-point Energies -1147.288846 Eh
Sum of electronic and thermal Energies -1147.251532 Eh
Sum of electronic and thermal Enthalpies -1147.250588 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
-4.4368 7.1190 2.5665 8.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1205 -79.5824 -81.8284 -17.2129 22.7378 3.3127

JOB |

Energies

Energy Value Units
SCF Done: -1147.67093828 Eh

Energy Value Units
HF -1147.6709383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4368 7.1190 2.5665 8.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1204 -79.5823 -81.8284 -17.2129 22.7378 3.3127

JOB |

Energies

Energy Value Units
SCF Done: -1147.67093828 Eh

Energy Value Units
HF -1147.6709383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4368 7.1190 2.5665 8.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1204 -79.5823 -81.8284 -17.2129 22.7378 3.3127

JOB |

Energies

Energy Value Units
SCF Done: -1147.71109892 Eh

Energy Value Units
HF -1147.7110989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4502 6.7737 2.5349 8.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8903 -78.8425 -80.7915 -16.6705 21.8553 3.1801

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