GENERAL INFO

Title: /15H2O/15-agua/water CONF394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496798
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: -1147.22719308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0791 3.0823 -3.0671 5.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2480 -105.8660 -97.2473 9.0056 9.9207 15.3906

JOB |

Energies

Energy Value Units
SCF Done: -1147.22719308 Eh
Zero-point correction 0.370925 Eh
Thermal correction to Energy 0.408324 Eh
Thermal correction to Enthalpy 0.409268 Eh
Thermal correction to Gibbs Free Energy 0.302432 Eh
Sum of electronic and zero-point Energies -1146.856268 Eh
Sum of electronic and thermal Energies -1146.818869 Eh
Sum of electronic and thermal Enthalpies -1146.817925 Eh
Sum of electronic and thermal Free Energies -1146.924762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0791 3.0823 -3.0671 5.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2481 -105.8660 -97.2473 9.0056 9.9207 15.3906

JOB |

Energies

Energy Value Units
SCF Done: -1147.22719308 Eh

Energy Value Units
HF -1147.2271931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0791 3.0823 -3.0671 5.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2480 -105.8659 -97.2473 9.0056 9.9207 15.3906

JOB |

Energies

Energy Value Units
SCF Done: -1147.22719308 Eh

Energy Value Units
HF -1147.2271931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0791 3.0823 -3.0671 5.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2480 -105.8659 -97.2473 9.0056 9.9207 15.3906

JOB |

Energies

Energy Value Units
SCF Done: -1147.26717017 Eh

Energy Value Units
HF -1147.2671702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9694 3.0682 -2.9473 5.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8114 -104.2687 -96.1067 8.6281 9.6944 14.8193

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