GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF40
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497907
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: -1012.49812688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2449 -0.3359 -0.7451 1.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7232 -103.9231 -97.6604 -3.5909 8.2571 -2.7282

JOB |

Energies

Energy Value Units
SCF Done: -1012.49812688 Eh
Zero-point correction 0.231966 Eh
Thermal correction to Energy 0.256860 Eh
Thermal correction to Enthalpy 0.257804 Eh
Thermal correction to Gibbs Free Energy 0.177731 Eh
Sum of electronic and zero-point Energies -1012.266161 Eh
Sum of electronic and thermal Energies -1012.241267 Eh
Sum of electronic and thermal Enthalpies -1012.240323 Eh
Sum of electronic and thermal Free Energies -1012.320396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2449 -0.3359 -0.7451 1.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7232 -103.9231 -97.6604 -3.5909 8.2571 -2.7282

JOB |

Energies

Energy Value Units
SCF Done: -1012.49812688 Eh

Energy Value Units
HF -1012.4981269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2449 -0.3359 -0.7451 1.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7232 -103.9231 -97.6604 -3.5909 8.2571 -2.7282

JOB |

Energies

Energy Value Units
SCF Done: -1012.49812688 Eh

Energy Value Units
HF -1012.4981269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2449 -0.3359 -0.7451 1.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7232 -103.9231 -97.6604 -3.5909 8.2571 -2.7282

JOB |

Energies

Energy Value Units
SCF Done: -1012.54871891 Eh

Energy Value Units
HF -1012.5487189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0705 -0.2396 -0.7126 1.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3299 -102.9508 -96.5114 -3.4323 7.5728 -2.5516

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