GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF80
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497931
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: -1012.50001837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3454 2.3597 -0.8530 3.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9051 -109.6210 -99.2707 1.7251 3.7824 -10.6142

JOB |

Energies

Energy Value Units
SCF Done: -1012.50001837 Eh
Zero-point correction 0.232592 Eh
Thermal correction to Energy 0.256765 Eh
Thermal correction to Enthalpy 0.257710 Eh
Thermal correction to Gibbs Free Energy 0.179975 Eh
Sum of electronic and zero-point Energies -1012.267426 Eh
Sum of electronic and thermal Energies -1012.243253 Eh
Sum of electronic and thermal Enthalpies -1012.242309 Eh
Sum of electronic and thermal Free Energies -1012.320043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3454 2.3597 -0.8530 3.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9051 -109.6210 -99.2707 1.7251 3.7824 -10.6142

JOB |

Energies

Energy Value Units
SCF Done: -1012.50001837 Eh

Energy Value Units
HF -1012.5000184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3454 2.3597 -0.8530 3.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9051 -109.6210 -99.2707 1.7251 3.7824 -10.6142

JOB |

Energies

Energy Value Units
SCF Done: -1012.50001837 Eh

Energy Value Units
HF -1012.5000184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3454 2.3597 -0.8530 3.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9051 -109.6210 -99.2707 1.7251 3.7824 -10.6142

JOB |

Energies

Energy Value Units
SCF Done: -1012.54919102 Eh

Energy Value Units
HF -1012.549191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3709 2.3603 -0.7151 3.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9138 -108.2003 -98.2223 1.5547 3.3445 -10.2262

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