GENERAL INFO

Title: /15H2O/15-agua/water CONF335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496790
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: -1147.22870719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6923 2.4781 -5.9359 9.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4007 -99.3622 -116.7988 -12.8377 5.8419 8.5899

JOB |

Energies

Energy Value Units
SCF Done: -1147.22870719 Eh
Zero-point correction 0.371246 Eh
Thermal correction to Energy 0.408514 Eh
Thermal correction to Enthalpy 0.409458 Eh
Thermal correction to Gibbs Free Energy 0.302487 Eh
Sum of electronic and zero-point Energies -1146.857461 Eh
Sum of electronic and thermal Energies -1146.820193 Eh
Sum of electronic and thermal Enthalpies -1146.819249 Eh
Sum of electronic and thermal Free Energies -1146.926220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6923 2.4781 -5.9359 9.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4007 -99.3622 -116.7988 -12.8377 5.8419 8.5899

JOB |

Energies

Energy Value Units
SCF Done: -1147.22870719 Eh

Energy Value Units
HF -1147.2287072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6923 2.4781 -5.9359 9.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4007 -99.3622 -116.7988 -12.8377 5.8419 8.5899

JOB |

Energies

Energy Value Units
SCF Done: -1147.22870719 Eh

Energy Value Units
HF -1147.2287072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6923 2.4781 -5.9359 9.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4007 -99.3622 -116.7988 -12.8377 5.8419 8.5899

JOB |

Energies

Energy Value Units
SCF Done: -1147.26847853 Eh

Energy Value Units
HF -1147.2684785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5111 2.4263 -5.7727 9.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8026 -98.3048 -114.9782 -12.2668 5.7370 8.2284

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