GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496372
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.071202590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4157 2.5926 2.3160 4.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5336 -75.2946 -60.5370 12.9131 -3.9027 -15.2368

JOB |

Energies

Energy Value Units
SCF Done: -860.071202590 Eh
Zero-point correction 0.183610 Eh
Thermal correction to Energy 0.205430 Eh
Thermal correction to Enthalpy 0.206374 Eh
Thermal correction to Gibbs Free Energy 0.130575 Eh
Sum of electronic and zero-point Energies -859.887592 Eh
Sum of electronic and thermal Energies -859.865773 Eh
Sum of electronic and thermal Enthalpies -859.864829 Eh
Sum of electronic and thermal Free Energies -859.940628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4157 2.5926 2.3160 4.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5336 -75.2946 -60.5370 12.9131 -3.9027 -15.2368

JOB |

Energies

Energy Value Units
SCF Done: -860.071202590 Eh

Energy Value Units
HF -860.0712026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4157 2.5926 2.3160 4.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5336 -75.2946 -60.5370 12.9131 -3.9027 -15.2368

JOB |

Energies

Energy Value Units
SCF Done: -860.071202590 Eh

Energy Value Units
HF -860.0712026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4157 2.5926 2.3160 4.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5336 -75.2946 -60.5370 12.9131 -3.9027 -15.2368

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.111755654 Eh

Energy Value Units
HF -860.1117557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4137 2.8468 2.5386 4.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7723 -74.1928 -60.2595 12.3577 -3.8377 -14.7447

Report data Creative Commons License
This HTML file Creative Commons License