GENERAL INFO

Title: /15H2O/15-agua/water CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496756
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: -1147.23005582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2178 0.9179 -0.5068 1.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3729 -103.5689 -114.2966 0.5222 -0.4671 0.6207

JOB |

Energies

Energy Value Units
SCF Done: -1147.23005582 Eh
Zero-point correction 0.371532 Eh
Thermal correction to Energy 0.408608 Eh
Thermal correction to Enthalpy 0.409552 Eh
Thermal correction to Gibbs Free Energy 0.303995 Eh
Sum of electronic and zero-point Energies -1146.858524 Eh
Sum of electronic and thermal Energies -1146.821448 Eh
Sum of electronic and thermal Enthalpies -1146.820504 Eh
Sum of electronic and thermal Free Energies -1146.926061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2178 0.9179 -0.5068 1.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3729 -103.5688 -114.2965 0.5222 -0.4671 0.6207

JOB |

Energies

Energy Value Units
SCF Done: -1147.23005582 Eh

Energy Value Units
HF -1147.2300558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2178 0.9179 -0.5068 1.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3729 -103.5689 -114.2966 0.5222 -0.4671 0.6207

JOB |

Energies

Energy Value Units
SCF Done: -1147.23005582 Eh

Energy Value Units
HF -1147.2300558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2178 0.9179 -0.5068 1.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3729 -103.5689 -114.2966 0.5222 -0.4671 0.6207

JOB |

Energies

Energy Value Units
SCF Done: -1147.26975589 Eh

Energy Value Units
HF -1147.2697559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1945 0.8722 -0.5032 1.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7911 -101.8950 -112.6474 0.3035 -0.4792 0.7211

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