GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497032
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: -1147.67153753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7507 -5.4425 -1.2516 5.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7854 -62.0131 -95.3106 3.3234 -1.7756 7.0825

JOB |

Energies

Energy Value Units
SCF Done: -1147.67153753 Eh
Zero-point correction 0.381485 Eh
Thermal correction to Energy 0.419050 Eh
Thermal correction to Enthalpy 0.419995 Eh
Thermal correction to Gibbs Free Energy 0.312566 Eh
Sum of electronic and zero-point Energies -1147.290052 Eh
Sum of electronic and thermal Energies -1147.252487 Eh
Sum of electronic and thermal Enthalpies -1147.251543 Eh
Sum of electronic and thermal Free Energies -1147.358972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7507 -5.4425 -1.2516 5.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7854 -62.0131 -95.3105 3.3234 -1.7756 7.0825

JOB |

Energies

Energy Value Units
SCF Done: -1147.67153753 Eh

Energy Value Units
HF -1147.6715375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7507 -5.4425 -1.2516 5.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7854 -62.0131 -95.3106 3.3234 -1.7756 7.0825

JOB |

Energies

Energy Value Units
SCF Done: -1147.67153753 Eh

Energy Value Units
HF -1147.6715375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7507 -5.4425 -1.2516 5.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7854 -62.0131 -95.3106 3.3234 -1.7756 7.0825

JOB |

Energies

Energy Value Units
SCF Done: -1147.71127628 Eh

Energy Value Units
HF -1147.7112763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6145 -5.2540 -1.3549 5.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3889 -61.7534 -93.8099 3.2312 -1.7079 6.9642

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