GENERAL INFO

Title: /15H2O/15-agua/water CONF17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496742
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H30O15
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: 0 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: -1147.22897508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4303 3.9491 0.6240 4.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9570 -122.3326 -101.1037 -11.2926 -0.8302 -1.8366

JOB |

Energies

Energy Value Units
SCF Done: -1147.22897508 Eh
Zero-point correction 0.371435 Eh
Thermal correction to Energy 0.408835 Eh
Thermal correction to Enthalpy 0.409779 Eh
Thermal correction to Gibbs Free Energy 0.303291 Eh
Sum of electronic and zero-point Energies -1146.857540 Eh
Sum of electronic and thermal Energies -1146.820140 Eh
Sum of electronic and thermal Enthalpies -1146.819196 Eh
Sum of electronic and thermal Free Energies -1146.925684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4303 3.9491 0.6240 4.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9570 -122.3326 -101.1038 -11.2926 -0.8302 -1.8366

JOB |

Energies

Energy Value Units
SCF Done: -1147.22897508 Eh

Energy Value Units
HF -1147.2289751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4303 3.9491 0.6240 4.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9570 -122.3326 -101.1037 -11.2926 -0.8302 -1.8366

JOB |

Energies

Energy Value Units
SCF Done: -1147.22897508 Eh

Energy Value Units
HF -1147.2289751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4303 3.9491 0.6240 4.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9570 -122.3326 -101.1037 -11.2926 -0.8302 -1.8366

JOB |

Energies

Energy Value Units
SCF Done: -1147.26896809 Eh

Energy Value Units
HF -1147.2689681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4566 3.8153 0.5764 3.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0832 -119.9301 -99.9304 -10.7729 -0.8716 -1.7068

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