GENERAL INFO

Title: /15H2O/15-agua/water CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496800
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: -1147.23129249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0085 0.3211 0.2530 0.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7423 -100.8531 -117.8162 -6.5161 -9.4988 2.9446

JOB |

Energies

Energy Value Units
SCF Done: -1147.23129249 Eh
Zero-point correction 0.372319 Eh
Thermal correction to Energy 0.409214 Eh
Thermal correction to Enthalpy 0.410159 Eh
Thermal correction to Gibbs Free Energy 0.305584 Eh
Sum of electronic and zero-point Energies -1146.858973 Eh
Sum of electronic and thermal Energies -1146.822078 Eh
Sum of electronic and thermal Enthalpies -1146.821134 Eh
Sum of electronic and thermal Free Energies -1146.925708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0085 0.3211 0.2530 0.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7423 -100.8531 -117.8162 -6.5161 -9.4988 2.9446

JOB |

Energies

Energy Value Units
SCF Done: -1147.23129249 Eh

Energy Value Units
HF -1147.2312925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0085 0.3211 0.2530 0.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7423 -100.8531 -117.8162 -6.5161 -9.4988 2.9446

JOB |

Energies

Energy Value Units
SCF Done: -1147.23129249 Eh

Energy Value Units
HF -1147.2312925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0085 0.3211 0.2530 0.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7423 -100.8531 -117.8162 -6.5161 -9.4988 2.9446

JOB |

Energies

Energy Value Units
SCF Done: -1147.27133239 Eh

Energy Value Units
HF -1147.2713324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0458 0.3639 0.2172 0.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5999 -99.5572 -115.9596 -6.1019 -9.0121 2.8555

Report data Creative Commons License
This HTML file Creative Commons License