GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497054
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H31O15
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: 1 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: -1147.67606870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0786 1.0527 -3.4985 6.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0905 -78.1080 -100.0631 1.5284 24.0198 -24.4083

JOB |

Energies

Energy Value Units
SCF Done: -1147.67606870 Eh
Zero-point correction 0.382661 Eh
Thermal correction to Energy 0.419482 Eh
Thermal correction to Enthalpy 0.420426 Eh
Thermal correction to Gibbs Free Energy 0.316418 Eh
Sum of electronic and zero-point Energies -1147.293408 Eh
Sum of electronic and thermal Energies -1147.256587 Eh
Sum of electronic and thermal Enthalpies -1147.255642 Eh
Sum of electronic and thermal Free Energies -1147.359651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0786 1.0527 -3.4985 6.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0905 -78.1080 -100.0631 1.5284 24.0198 -24.4083

JOB |

Energies

Energy Value Units
SCF Done: -1147.67606870 Eh

Energy Value Units
HF -1147.6760687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0786 1.0527 -3.4985 6.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0905 -78.1080 -100.0631 1.5284 24.0198 -24.4083

JOB |

Energies

Energy Value Units
SCF Done: -1147.67606870 Eh

Energy Value Units
HF -1147.6760687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0786 1.0527 -3.4985 6.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0905 -78.1080 -100.0631 1.5284 24.0198 -24.4083

JOB |

Energies

Energy Value Units
SCF Done: -1147.71599109 Eh

Energy Value Units
HF -1147.7159911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8578 0.9747 -3.5098 6.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0468 -76.8642 -98.4813 1.1334 23.1347 -23.5028

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