GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498402
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

JOB |

Energies

Energy Value Units
SCF Done: -783.902069285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2514 0.3708 0.1582 2.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
23.1921 -39.5614 -50.4621 3.2478 5.9328 -3.5357

JOB |

Energies

Energy Value Units
SCF Done: -783.902069285 Eh
Zero-point correction 0.172392 Eh
Thermal correction to Energy 0.192352 Eh
Thermal correction to Enthalpy 0.193296 Eh
Thermal correction to Gibbs Free Energy 0.120819 Eh
Sum of electronic and zero-point Energies -783.729677 Eh
Sum of electronic and thermal Energies -783.709717 Eh
Sum of electronic and thermal Enthalpies -783.708773 Eh
Sum of electronic and thermal Free Energies -783.781251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2514 0.3708 0.1582 2.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
23.1921 -39.5614 -50.4621 3.2478 5.9328 -3.5357

JOB |

Energies

Energy Value Units
SCF Done: -783.902069285 Eh

Energy Value Units
HF -783.9020693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2514 0.3708 0.1582 2.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
23.1921 -39.5614 -50.4621 3.2478 5.9328 -3.5357

JOB |

Energies

Energy Value Units
SCF Done: -783.902069285 Eh

Energy Value Units
HF -783.9020693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2514 0.3708 0.1582 2.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
23.1921 -39.5614 -50.4621 3.2478 5.9328 -3.5357

JOB |

Energies

Energy Value Units
SCF Done: -783.944281395 Eh

Energy Value Units
HF -783.9442814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1705 0.4300 0.2152 2.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
23.0401 -39.4218 -50.1327 2.7954 5.3607 -3.2497

Report data Creative Commons License
This HTML file Creative Commons License