GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF82
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498341
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13BF3O6
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: -784.024884517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5324 9.4071 -0.3555 9.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7222 -48.5378 -49.4917 4.2394 11.6017 11.9494

JOB |

Energies

Energy Value Units
SCF Done: -784.024884517 Eh
Zero-point correction 0.175082 Eh
Thermal correction to Energy 0.192373 Eh
Thermal correction to Enthalpy 0.193317 Eh
Thermal correction to Gibbs Free Energy 0.131748 Eh
Sum of electronic and zero-point Energies -783.849803 Eh
Sum of electronic and thermal Energies -783.832511 Eh
Sum of electronic and thermal Enthalpies -783.831567 Eh
Sum of electronic and thermal Free Energies -783.893137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5324 9.4071 -0.3555 9.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7222 -48.5378 -49.4917 4.2394 11.6017 11.9494

JOB |

Energies

Energy Value Units
SCF Done: -784.024884517 Eh

Energy Value Units
HF -784.0248845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5324 9.4071 -0.3555 9.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7222 -48.5378 -49.4917 4.2394 11.6017 11.9494

JOB |

Energies

Energy Value Units
SCF Done: -784.024884517 Eh

Energy Value Units
HF -784.0248845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5324 9.4071 -0.3555 9.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7222 -48.5378 -49.4917 4.2394 11.6017 11.9494

JOB |

Energies

Energy Value Units
SCF Done: -784.062958528 Eh

Energy Value Units
HF -784.0629585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4598 9.4974 -0.4571 9.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8240 -47.9327 -49.2254 4.0552 11.0804 11.6354

Report data Creative Commons License
This HTML file Creative Commons License