GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498544
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11BF3O6
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: -1 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: -783.148354459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8048 4.5465 -4.2631 6.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7855 -75.8971 -74.3123 -3.5658 -2.7621 -9.8814

JOB |

Energies

Energy Value Units
SCF Done: -783.148354459 Eh
Zero-point correction 0.149582 Eh
Thermal correction to Energy 0.167647 Eh
Thermal correction to Enthalpy 0.168592 Eh
Thermal correction to Gibbs Free Energy 0.104310 Eh
Sum of electronic and zero-point Energies -782.998773 Eh
Sum of electronic and thermal Energies -782.980707 Eh
Sum of electronic and thermal Enthalpies -782.979763 Eh
Sum of electronic and thermal Free Energies -783.044044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8048 4.5465 -4.2631 6.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7855 -75.8971 -74.3123 -3.5658 -2.7621 -9.8814

JOB |

Energies

Energy Value Units
SCF Done: -783.148354459 Eh

Energy Value Units
HF -783.1483545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8048 4.5465 -4.2631 6.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7855 -75.8971 -74.3122 -3.5658 -2.7621 -9.8814

JOB |

Energies

Energy Value Units
SCF Done: -783.148354459 Eh

Energy Value Units
HF -783.1483545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8048 4.5465 -4.2631 6.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7855 -75.8971 -74.3122 -3.5658 -2.7621 -9.8814

JOB |

Energies

Energy Value Units
SCF Done: -783.185973502 Eh

Energy Value Units
HF -783.1859735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5209 4.3672 -4.1191 6.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3243 -75.0565 -73.5364 -3.3136 -2.7278 -9.5047

Report data Creative Commons License
This HTML file Creative Commons License