GENERAL INFO

Title: /15H2O/15-agua/water CONF101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496716
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: -1147.23009842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7241 0.7436 -0.2390 1.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4108 -102.5124 -116.0400 1.9904 0.5232 -1.8085

JOB |

Energies

Energy Value Units
SCF Done: -1147.23009842 Eh
Zero-point correction 0.371615 Eh
Thermal correction to Energy 0.408688 Eh
Thermal correction to Enthalpy 0.409632 Eh
Thermal correction to Gibbs Free Energy 0.304190 Eh
Sum of electronic and zero-point Energies -1146.858484 Eh
Sum of electronic and thermal Energies -1146.821410 Eh
Sum of electronic and thermal Enthalpies -1146.820466 Eh
Sum of electronic and thermal Free Energies -1146.925909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7241 0.7436 -0.2390 1.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4108 -102.5124 -116.0401 1.9904 0.5232 -1.8085

JOB |

Energies

Energy Value Units
SCF Done: -1147.23009842 Eh

Energy Value Units
HF -1147.2300984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7241 0.7435 -0.2390 1.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4107 -102.5124 -116.0400 1.9904 0.5232 -1.8085

JOB |

Energies

Energy Value Units
SCF Done: -1147.23009842 Eh

Energy Value Units
HF -1147.2300984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7241 0.7435 -0.2390 1.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4107 -102.5124 -116.0400 1.9904 0.5232 -1.8085

JOB |

Energies

Energy Value Units
SCF Done: -1147.26977605 Eh

Energy Value Units
HF -1147.269776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6880 0.6893 -0.2134 1.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8345 -100.9173 -114.3385 2.1053 0.4887 -1.8458

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