GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497028
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: -1147.67353692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5521 -0.8713 -2.0220 3.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2558 -53.1933 -91.8235 33.6216 -6.2801 -0.9848

JOB |

Energies

Energy Value Units
SCF Done: -1147.67353692 Eh
Zero-point correction 0.382007 Eh
Thermal correction to Energy 0.418919 Eh
Thermal correction to Enthalpy 0.419863 Eh
Thermal correction to Gibbs Free Energy 0.313973 Eh
Sum of electronic and zero-point Energies -1147.291530 Eh
Sum of electronic and thermal Energies -1147.254618 Eh
Sum of electronic and thermal Enthalpies -1147.253674 Eh
Sum of electronic and thermal Free Energies -1147.359564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5521 -0.8713 -2.0220 3.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2558 -53.1933 -91.8235 33.6216 -6.2801 -0.9848

JOB |

Energies

Energy Value Units
SCF Done: -1147.67353692 Eh

Energy Value Units
HF -1147.6735369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5521 -0.8713 -2.0220 3.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2558 -53.1933 -91.8235 33.6216 -6.2801 -0.9848

JOB |

Energies

Energy Value Units
SCF Done: -1147.67353692 Eh

Energy Value Units
HF -1147.6735369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5521 -0.8713 -2.0220 3.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2558 -53.1933 -91.8235 33.6216 -6.2801 -0.9848

JOB |

Energies

Energy Value Units
SCF Done: -1147.71324774 Eh

Energy Value Units
HF -1147.7132477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4194 -1.0666 -1.9184 3.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5009 -53.0268 -90.3119 32.4199 -6.1563 -1.0493

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