GENERAL INFO

Title: /15H2O/15-agua/water CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496806
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: -1147.23132168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1756 -1.5897 -2.8653 3.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6588 -94.4046 -111.7850 1.1730 4.8430 9.7780

JOB |

Energies

Energy Value Units
SCF Done: -1147.23132168 Eh
Zero-point correction 0.372162 Eh
Thermal correction to Energy 0.409145 Eh
Thermal correction to Enthalpy 0.410089 Eh
Thermal correction to Gibbs Free Energy 0.305235 Eh
Sum of electronic and zero-point Energies -1146.859160 Eh
Sum of electronic and thermal Energies -1146.822177 Eh
Sum of electronic and thermal Enthalpies -1146.821233 Eh
Sum of electronic and thermal Free Energies -1146.926087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1756 -1.5897 -2.8653 3.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6588 -94.4046 -111.7850 1.1730 4.8430 9.7780

JOB |

Energies

Energy Value Units
SCF Done: -1147.23132168 Eh

Energy Value Units
HF -1147.2313217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1756 -1.5897 -2.8653 3.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6588 -94.4046 -111.7850 1.1730 4.8430 9.7780

JOB |

Energies

Energy Value Units
SCF Done: -1147.23132168 Eh

Energy Value Units
HF -1147.2313217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1756 -1.5897 -2.8653 3.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6588 -94.4046 -111.7850 1.1730 4.8430 9.7780

JOB |

Energies

Energy Value Units
SCF Done: -1147.27131026 Eh

Energy Value Units
HF -1147.2713103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1498 -1.4455 -2.7322 3.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8952 -93.4281 -110.2436 1.2101 4.6101 9.3570

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