GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497929
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H17BF3O9
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: -1012.50007192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1869 -1.0242 -1.7248 2.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7255 -102.5069 -104.5960 -5.9276 6.1589 0.7307

JOB |

Energies

Energy Value Units
SCF Done: -1012.50007192 Eh
Zero-point correction 0.232546 Eh
Thermal correction to Energy 0.257205 Eh
Thermal correction to Enthalpy 0.258149 Eh
Thermal correction to Gibbs Free Energy 0.179029 Eh
Sum of electronic and zero-point Energies -1012.267526 Eh
Sum of electronic and thermal Energies -1012.242867 Eh
Sum of electronic and thermal Enthalpies -1012.241922 Eh
Sum of electronic and thermal Free Energies -1012.321043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1869 -1.0242 -1.7248 2.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7255 -102.5069 -104.5960 -5.9276 6.1589 0.7307

JOB |

Energies

Energy Value Units
SCF Done: -1012.50007192 Eh

Energy Value Units
HF -1012.5000719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1869 -1.0242 -1.7248 2.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7255 -102.5069 -104.5960 -5.9276 6.1589 0.7307

JOB |

Energies

Energy Value Units
SCF Done: -1012.50007192 Eh

Energy Value Units
HF -1012.5000719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1869 -1.0242 -1.7248 2.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7255 -102.5069 -104.5960 -5.9276 6.1589 0.7307

JOB |

Energies

Energy Value Units
SCF Done: -1012.55173199 Eh

Energy Value Units
HF -1012.551732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0614 -0.9025 -1.5365 2.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3865 -101.3145 -103.3364 -5.4481 5.7104 0.6067

Report data Creative Commons License
This HTML file Creative Commons License