GENERAL INFO

Title: /15H2O/15-agua/water CONF187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496754
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: -1147.22828946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2807 3.8269 4.6680 6.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6444 -102.4271 -113.7466 -0.1129 4.0371 -5.9965

JOB |

Energies

Energy Value Units
SCF Done: -1147.22828946 Eh
Zero-point correction 0.370838 Eh
Thermal correction to Energy 0.408540 Eh
Thermal correction to Enthalpy 0.409484 Eh
Thermal correction to Gibbs Free Energy 0.301946 Eh
Sum of electronic and zero-point Energies -1146.857452 Eh
Sum of electronic and thermal Energies -1146.819749 Eh
Sum of electronic and thermal Enthalpies -1146.818805 Eh
Sum of electronic and thermal Free Energies -1146.926343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2807 3.8269 4.6680 6.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6444 -102.4271 -113.7466 -0.1129 4.0371 -5.9965

JOB |

Energies

Energy Value Units
SCF Done: -1147.22828946 Eh

Energy Value Units
HF -1147.2282895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2807 3.8269 4.6680 6.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6444 -102.4271 -113.7466 -0.1129 4.0371 -5.9965

JOB |

Energies

Energy Value Units
SCF Done: -1147.22828946 Eh

Energy Value Units
HF -1147.2282895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2807 3.8269 4.6680 6.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6444 -102.4271 -113.7466 -0.1129 4.0371 -5.9965

JOB |

Energies

Energy Value Units
SCF Done: -1147.26808368 Eh

Energy Value Units
HF -1147.2680837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1429 3.7348 4.5673 6.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9032 -101.0357 -112.0499 -0.2541 3.9365 -5.7318

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