GENERAL INFO

Title: /15H2O/15-agua/water CONF160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496738
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H30O15
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: 0 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: -1147.22918593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9716 -5.0716 -1.4310 5.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2521 -126.5956 -85.2115 -13.3614 -3.9379 17.9990

JOB |

Energies

Energy Value Units
SCF Done: -1147.22918593 Eh
Zero-point correction 0.371406 Eh
Thermal correction to Energy 0.408631 Eh
Thermal correction to Enthalpy 0.409575 Eh
Thermal correction to Gibbs Free Energy 0.303096 Eh
Sum of electronic and zero-point Energies -1146.857780 Eh
Sum of electronic and thermal Energies -1146.820555 Eh
Sum of electronic and thermal Enthalpies -1146.819611 Eh
Sum of electronic and thermal Free Energies -1146.926090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9716 -5.0716 -1.4310 5.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2520 -126.5955 -85.2115 -13.3613 -3.9379 17.9990

JOB |

Energies

Energy Value Units
SCF Done: -1147.22918593 Eh

Energy Value Units
HF -1147.2291859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9716 -5.0716 -1.4310 5.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2521 -126.5956 -85.2115 -13.3614 -3.9379 17.9990

JOB |

Energies

Energy Value Units
SCF Done: -1147.22918593 Eh

Energy Value Units
HF -1147.2291859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9716 -5.0716 -1.4310 5.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2521 -126.5956 -85.2115 -13.3614 -3.9379 17.9990

JOB |

Energies

Energy Value Units
SCF Done: -1147.26943366 Eh

Energy Value Units
HF -1147.2694337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9592 -4.9121 -1.3403 5.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2669 -124.3935 -84.6490 -12.8962 -3.9400 17.5172

Report data Creative Commons License
This HTML file Creative Commons License