GENERAL INFO

Title: /15H2O/15-agua/water CONF233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496762
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: -1147.22847380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2453 -0.5402 -5.5991 6.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0338 -106.2402 -109.9385 15.4031 23.0818 -6.6437

JOB |

Energies

Energy Value Units
SCF Done: -1147.22847380 Eh
Zero-point correction 0.371145 Eh
Thermal correction to Energy 0.408560 Eh
Thermal correction to Enthalpy 0.409504 Eh
Thermal correction to Gibbs Free Energy 0.301907 Eh
Sum of electronic and zero-point Energies -1146.857328 Eh
Sum of electronic and thermal Energies -1146.819914 Eh
Sum of electronic and thermal Enthalpies -1146.818970 Eh
Sum of electronic and thermal Free Energies -1146.926567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2453 -0.5402 -5.5991 6.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0339 -106.2402 -109.9385 15.4031 23.0818 -6.6437

JOB |

Energies

Energy Value Units
SCF Done: -1147.22847380 Eh

Energy Value Units
HF -1147.2284738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2453 -0.5402 -5.5991 6.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0338 -106.2402 -109.9385 15.4031 23.0818 -6.6437

JOB |

Energies

Energy Value Units
SCF Done: -1147.22847380 Eh

Energy Value Units
HF -1147.2284738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2453 -0.5402 -5.5991 6.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0338 -106.2402 -109.9385 15.4031 23.0818 -6.6437

JOB |

Energies

Energy Value Units
SCF Done: -1147.26851581 Eh

Energy Value Units
HF -1147.2685158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2205 -0.5476 -5.4160 5.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2931 -104.6317 -108.4038 14.9264 22.2903 -6.2662

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