GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497006
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: -1147.67051693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9559 5.4544 -2.6015 6.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.7491 -109.6571 -90.4704 14.4631 -0.2174 1.0666

JOB |

Energies

Energy Value Units
SCF Done: -1147.67051693 Eh
Zero-point correction 0.381371 Eh
Thermal correction to Energy 0.418929 Eh
Thermal correction to Enthalpy 0.419873 Eh
Thermal correction to Gibbs Free Energy 0.312557 Eh
Sum of electronic and zero-point Energies -1147.289146 Eh
Sum of electronic and thermal Energies -1147.251588 Eh
Sum of electronic and thermal Enthalpies -1147.250644 Eh
Sum of electronic and thermal Free Energies -1147.357960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9559 5.4544 -2.6015 6.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.7491 -109.6571 -90.4704 14.4631 -0.2174 1.0666

JOB |

Energies

Energy Value Units
SCF Done: -1147.67051693 Eh

Energy Value Units
HF -1147.6705169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9559 5.4544 -2.6015 6.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.7491 -109.6571 -90.4704 14.4631 -0.2174 1.0666

JOB |

Energies

Energy Value Units
SCF Done: -1147.67051693 Eh

Energy Value Units
HF -1147.6705169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9559 5.4544 -2.6015 6.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.7491 -109.6571 -90.4704 14.4631 -0.2174 1.0666

JOB |

Energies

Energy Value Units
SCF Done: -1147.71074314 Eh

Energy Value Units
HF -1147.7107431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7683 5.1235 -2.5050 5.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.5749 -107.6927 -89.4384 13.8738 -0.1778 1.2123

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