GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF80
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497056
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: -1147.67210966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2290 -2.7757 -1.1426 5.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8163 -53.6088 -106.0000 -10.5939 -2.1741 -1.9609

JOB |

Energies

Energy Value Units
SCF Done: -1147.67210966 Eh
Zero-point correction 0.381183 Eh
Thermal correction to Energy 0.419065 Eh
Thermal correction to Enthalpy 0.420009 Eh
Thermal correction to Gibbs Free Energy 0.310824 Eh
Sum of electronic and zero-point Energies -1147.290927 Eh
Sum of electronic and thermal Energies -1147.253045 Eh
Sum of electronic and thermal Enthalpies -1147.252100 Eh
Sum of electronic and thermal Free Energies -1147.361285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2290 -2.7757 -1.1426 5.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8164 -53.6088 -106.0000 -10.5939 -2.1741 -1.9609

JOB |

Energies

Energy Value Units
SCF Done: -1147.67210966 Eh

Energy Value Units
HF -1147.6721097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2290 -2.7757 -1.1426 5.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8163 -53.6087 -105.9999 -10.5939 -2.1741 -1.9609

JOB |

Energies

Energy Value Units
SCF Done: -1147.67210966 Eh

Energy Value Units
HF -1147.6721097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2290 -2.7757 -1.1426 5.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8163 -53.6087 -105.9999 -10.5939 -2.1741 -1.9609

JOB |

Energies

Energy Value Units
SCF Done: -1147.71173987 Eh

Energy Value Units
HF -1147.7117399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0754 -2.6185 -1.1951 4.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5365 -53.3442 -104.3765 -10.2727 -2.1169 -1.7410

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