GENERAL INFO

Title: /21H2O/21-agua-BF3/acidity/water CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495672
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H41BF3O21
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: -1930.39935676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9225 6.2383 -2.2947 6.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0941 -261.1366 -193.3712 1.1140 16.2226 -6.2243

JOB |

Energies

Energy Value Units
SCF Done: -1930.39935676 Eh
Zero-point correction 0.524035 Eh
Thermal correction to Energy 0.579626 Eh
Thermal correction to Enthalpy 0.580571 Eh
Thermal correction to Gibbs Free Energy 0.434459 Eh
Sum of electronic and zero-point Energies -1929.875321 Eh
Sum of electronic and thermal Energies -1929.819730 Eh
Sum of electronic and thermal Enthalpies -1929.818786 Eh
Sum of electronic and thermal Free Energies -1929.964898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9225 6.2383 -2.2947 6.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0941 -261.1366 -193.3712 1.1140 16.2226 -6.2243

JOB |

Energies

Energy Value Units
SCF Done: -1930.39935676 Eh

Energy Value Units
HF -1930.3993568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9225 6.2383 -2.2947 6.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0941 -261.1366 -193.3712 1.1140 16.2226 -6.2243

JOB |

Energies

Energy Value Units
SCF Done: -1930.39935676 Eh

Energy Value Units
HF -1930.3993568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9225 6.2383 -2.2947 6.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0941 -261.1366 -193.3712 1.1140 16.2226 -6.2243

JOB |

Energies

Energy Value Units
SCF Done: -1930.47693773 Eh

Energy Value Units
HF -1930.4769377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1212 6.1387 -2.0139 6.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2513 -256.4131 -191.2421 0.9998 15.5717 -6.1949

Report data Creative Commons License
This HTML file Creative Commons License