GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF67
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496460
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: -860.071912708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1227 -1.9991 -5.2837 6.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2864 -77.6394 -73.6023 -10.7521 -7.8500 5.8751

JOB |

Energies

Energy Value Units
SCF Done: -860.071912708 Eh
Zero-point correction 0.184188 Eh
Thermal correction to Energy 0.205714 Eh
Thermal correction to Enthalpy 0.206658 Eh
Thermal correction to Gibbs Free Energy 0.132669 Eh
Sum of electronic and zero-point Energies -859.887725 Eh
Sum of electronic and thermal Energies -859.866199 Eh
Sum of electronic and thermal Enthalpies -859.865255 Eh
Sum of electronic and thermal Free Energies -859.939244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1227 -1.9991 -5.2837 6.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2864 -77.6394 -73.6023 -10.7521 -7.8500 5.8751

JOB |

Energies

Energy Value Units
SCF Done: -860.071912708 Eh

Energy Value Units
HF -860.0719127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1227 -1.9991 -5.2837 6.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2864 -77.6394 -73.6023 -10.7521 -7.8500 5.8751

JOB |

Energies

Energy Value Units
SCF Done: -860.071912708 Eh

Energy Value Units
HF -860.0719127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1227 -1.9991 -5.2837 6.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2864 -77.6394 -73.6023 -10.7521 -7.8500 5.8751

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.112301115 Eh

Energy Value Units
HF -860.1123011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1728 -2.3059 -5.0962 6.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9639 -76.5220 -72.7448 -10.5712 -7.5541 5.5605

Report data Creative Commons License
This HTML file Creative Commons License