GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497018
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: -1147.67082401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8529 0.4830 1.5894 7.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1784 -83.4388 -84.4586 -4.9692 2.9295 -5.9254

JOB |

Energies

Energy Value Units
SCF Done: -1147.67082401 Eh
Zero-point correction 0.381745 Eh
Thermal correction to Energy 0.419378 Eh
Thermal correction to Enthalpy 0.420323 Eh
Thermal correction to Gibbs Free Energy 0.311819 Eh
Sum of electronic and zero-point Energies -1147.289079 Eh
Sum of electronic and thermal Energies -1147.251446 Eh
Sum of electronic and thermal Enthalpies -1147.250501 Eh
Sum of electronic and thermal Free Energies -1147.359005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8529 0.4830 1.5894 7.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1784 -83.4388 -84.4586 -4.9692 2.9295 -5.9254

JOB |

Energies

Energy Value Units
SCF Done: -1147.67082401 Eh

Energy Value Units
HF -1147.670824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8529 0.4830 1.5894 7.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1784 -83.4388 -84.4586 -4.9692 2.9295 -5.9254

JOB |

Energies

Energy Value Units
SCF Done: -1147.67082401 Eh

Energy Value Units
HF -1147.670824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8529 0.4830 1.5894 7.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1784 -83.4388 -84.4586 -4.9692 2.9295 -5.9254

JOB |

Energies

Energy Value Units
SCF Done: -1147.71077679 Eh

Energy Value Units
HF -1147.7107768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5538 0.4706 1.7040 6.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.5430 -82.4307 -83.5581 -5.0614 2.6860 -5.7868

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