GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497022
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: -1147.67487340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0353 4.1064 0.3390 4.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4790 -83.9060 -81.0768 8.8245 9.1554 15.9563

JOB |

Energies

Energy Value Units
SCF Done: -1147.67487340 Eh
Zero-point correction 0.382285 Eh
Thermal correction to Energy 0.419198 Eh
Thermal correction to Enthalpy 0.420142 Eh
Thermal correction to Gibbs Free Energy 0.314554 Eh
Sum of electronic and zero-point Energies -1147.292589 Eh
Sum of electronic and thermal Energies -1147.255675 Eh
Sum of electronic and thermal Enthalpies -1147.254731 Eh
Sum of electronic and thermal Free Energies -1147.360319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0353 4.1064 0.3390 4.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4790 -83.9060 -81.0768 8.8245 9.1554 15.9563

JOB |

Energies

Energy Value Units
SCF Done: -1147.67487340 Eh

Energy Value Units
HF -1147.6748734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0353 4.1064 0.3390 4.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4790 -83.9060 -81.0768 8.8245 9.1554 15.9563

JOB |

Energies

Energy Value Units
SCF Done: -1147.67487340 Eh

Energy Value Units
HF -1147.6748734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0353 4.1064 0.3390 4.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4790 -83.9060 -81.0768 8.8245 9.1554 15.9563

JOB |

Energies

Energy Value Units
SCF Done: -1147.71433111 Eh

Energy Value Units
HF -1147.7143311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2257 3.8397 0.2318 3.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9974 -82.6288 -80.3599 8.5267 8.9135 15.5215

Report data Creative Commons License
This HTML file Creative Commons License