GENERAL INFO

Title: /15H2O/15-agua/water CONF287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496780
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: -1147.22709354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3025 -0.2849 4.8204 5.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4512 -105.2396 -113.9442 4.1899 6.7600 -8.2537

JOB |

Energies

Energy Value Units
SCF Done: -1147.22709354 Eh
Zero-point correction 0.369895 Eh
Thermal correction to Energy 0.407847 Eh
Thermal correction to Enthalpy 0.408791 Eh
Thermal correction to Gibbs Free Energy 0.298686 Eh
Sum of electronic and zero-point Energies -1146.857198 Eh
Sum of electronic and thermal Energies -1146.819247 Eh
Sum of electronic and thermal Enthalpies -1146.818303 Eh
Sum of electronic and thermal Free Energies -1146.928408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3025 -0.2849 4.8204 5.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4512 -105.2396 -113.9442 4.1899 6.7600 -8.2537

JOB |

Energies

Energy Value Units
SCF Done: -1147.22709354 Eh

Energy Value Units
HF -1147.2270935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3025 -0.2849 4.8204 5.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4513 -105.2396 -113.9442 4.1899 6.7599 -8.2537

JOB |

Energies

Energy Value Units
SCF Done: -1147.22709354 Eh

Energy Value Units
HF -1147.2270935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3025 -0.2849 4.8204 5.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4513 -105.2396 -113.9442 4.1899 6.7599 -8.2537

JOB |

Energies

Energy Value Units
SCF Done: -1147.26645289 Eh

Energy Value Units
HF -1147.2664529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3048 -0.2010 4.7180 5.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4791 -103.8790 -112.1990 3.9901 6.5904 -7.8895

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