GENERAL INFO

Title: /15H2O/15-agua/water CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496722
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: -1147.22964790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4923 0.9973 -0.1787 4.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9095 -111.2867 -113.2035 -19.3081 0.5599 0.6418

JOB |

Energies

Energy Value Units
SCF Done: -1147.22964790 Eh
Zero-point correction 0.371493 Eh
Thermal correction to Energy 0.408759 Eh
Thermal correction to Enthalpy 0.409703 Eh
Thermal correction to Gibbs Free Energy 0.303364 Eh
Sum of electronic and zero-point Energies -1146.858155 Eh
Sum of electronic and thermal Energies -1146.820889 Eh
Sum of electronic and thermal Enthalpies -1146.819945 Eh
Sum of electronic and thermal Free Energies -1146.926284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4923 0.9973 -0.1787 4.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9096 -111.2867 -113.2035 -19.3081 0.5599 0.6418

JOB |

Energies

Energy Value Units
SCF Done: -1147.22964790 Eh

Energy Value Units
HF -1147.2296479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4923 0.9973 -0.1787 4.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9096 -111.2867 -113.2035 -19.3081 0.5599 0.6418

JOB |

Energies

Energy Value Units
SCF Done: -1147.22964790 Eh

Energy Value Units
HF -1147.2296479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4923 0.9973 -0.1787 4.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9096 -111.2867 -113.2035 -19.3081 0.5599 0.6418

JOB |

Energies

Energy Value Units
SCF Done: -1147.27012497 Eh

Energy Value Units
HF -1147.270125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3366 1.0126 -0.2024 4.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5720 -109.4777 -111.5788 -18.6203 0.5342 0.7129

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