GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF91
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497060
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: -1147.67001003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0196 1.6915 -6.2500 7.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2158 -64.8907 -86.4736 -5.5978 2.0816 10.5664

JOB |

Energies

Energy Value Units
SCF Done: -1147.67001003 Eh
Zero-point correction 0.381906 Eh
Thermal correction to Energy 0.419570 Eh
Thermal correction to Enthalpy 0.420514 Eh
Thermal correction to Gibbs Free Energy 0.312881 Eh
Sum of electronic and zero-point Energies -1147.288104 Eh
Sum of electronic and thermal Energies -1147.250440 Eh
Sum of electronic and thermal Enthalpies -1147.249496 Eh
Sum of electronic and thermal Free Energies -1147.357129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0196 1.6915 -6.2500 7.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2158 -64.8907 -86.4736 -5.5978 2.0816 10.5664

JOB |

Energies

Energy Value Units
SCF Done: -1147.67001003 Eh

Energy Value Units
HF -1147.67001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0196 1.6915 -6.2500 7.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2158 -64.8907 -86.4736 -5.5978 2.0816 10.5664

JOB |

Energies

Energy Value Units
SCF Done: -1147.67001003 Eh

Energy Value Units
HF -1147.67001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0196 1.6915 -6.2500 7.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2158 -64.8907 -86.4736 -5.5978 2.0816 10.5664

JOB |

Energies

Energy Value Units
SCF Done: -1147.71024214 Eh

Energy Value Units
HF -1147.7102421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7425 1.4983 -5.8948 7.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4880 -64.2635 -85.3211 -5.3401 1.9734 10.4316

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