GENERAL INFO

Title: /15H2O/15-agua/water CONF157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496736
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: -1147.22830119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4585 3.4201 2.3141 6.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7253 -110.8472 -89.6626 15.6920 7.8791 -8.1005

JOB |

Energies

Energy Value Units
SCF Done: -1147.22830119 Eh
Zero-point correction 0.371799 Eh
Thermal correction to Energy 0.409020 Eh
Thermal correction to Enthalpy 0.409965 Eh
Thermal correction to Gibbs Free Energy 0.304255 Eh
Sum of electronic and zero-point Energies -1146.856503 Eh
Sum of electronic and thermal Energies -1146.819281 Eh
Sum of electronic and thermal Enthalpies -1146.818337 Eh
Sum of electronic and thermal Free Energies -1146.924046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4585 3.4201 2.3141 6.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7253 -110.8472 -89.6626 15.6920 7.8792 -8.1005

JOB |

Energies

Energy Value Units
SCF Done: -1147.22830119 Eh

Energy Value Units
HF -1147.2283012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4585 3.4201 2.3141 6.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7253 -110.8472 -89.6626 15.6920 7.8791 -8.1005

JOB |

Energies

Energy Value Units
SCF Done: -1147.22830119 Eh

Energy Value Units
HF -1147.2283012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4585 3.4201 2.3141 6.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7253 -110.8472 -89.6626 15.6920 7.8791 -8.1005

JOB |

Energies

Energy Value Units
SCF Done: -1147.26853969 Eh

Energy Value Units
HF -1147.2685397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3201 3.3419 2.2383 5.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7719 -109.2223 -88.7859 15.0048 7.7492 -7.7226

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