GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497965
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18BF3O9
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: -1013.04266438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1978 -2.4625 -0.2931 8.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4188 -73.2730 -97.0740 -7.0037 -8.8736 10.4792

JOB |

Energies

Energy Value Units
SCF Done: -1013.04266438 Eh
Zero-point correction 0.235968 Eh
Thermal correction to Energy 0.261612 Eh
Thermal correction to Enthalpy 0.262556 Eh
Thermal correction to Gibbs Free Energy 0.182429 Eh
Sum of electronic and zero-point Energies -1012.806696 Eh
Sum of electronic and thermal Energies -1012.781052 Eh
Sum of electronic and thermal Enthalpies -1012.780108 Eh
Sum of electronic and thermal Free Energies -1012.860235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1978 -2.4625 -0.2931 8.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4188 -73.2730 -97.0740 -7.0037 -8.8736 10.4792

JOB |

Energies

Energy Value Units
SCF Done: -1013.04266438 Eh

Energy Value Units
HF -1013.0426644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1978 -2.4625 -0.2931 8.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4188 -73.2730 -97.0740 -7.0037 -8.8736 10.4792

JOB |

Energies

Energy Value Units
SCF Done: -1013.04266438 Eh

Energy Value Units
HF -1013.0426644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1978 -2.4625 -0.2931 8.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4188 -73.2730 -97.0740 -7.0037 -8.8736 10.4792

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1013.08949195 Eh

Energy Value Units
HF -1013.0894919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1538 -2.5310 -0.2122 8.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1910 -72.3958 -95.7927 -6.3474 -8.5514 10.2041

Report data Creative Commons License
This HTML file Creative Commons License