GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF47
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497913
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: -1012.50006555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6025 2.6442 -0.7157 2.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1675 -98.2867 -107.8947 1.1055 -0.7706 -1.2816

JOB |

Energies

Energy Value Units
SCF Done: -1012.50006555 Eh
Zero-point correction 0.232641 Eh
Thermal correction to Energy 0.256834 Eh
Thermal correction to Enthalpy 0.257778 Eh
Thermal correction to Gibbs Free Energy 0.179308 Eh
Sum of electronic and zero-point Energies -1012.267425 Eh
Sum of electronic and thermal Energies -1012.243231 Eh
Sum of electronic and thermal Enthalpies -1012.242287 Eh
Sum of electronic and thermal Free Energies -1012.320757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6025 2.6442 -0.7157 2.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1675 -98.2867 -107.8947 1.1055 -0.7706 -1.2816

JOB |

Energies

Energy Value Units
SCF Done: -1012.50006555 Eh

Energy Value Units
HF -1012.5000656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6025 2.6442 -0.7157 2.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1675 -98.2867 -107.8947 1.1055 -0.7706 -1.2816

JOB |

Energies

Energy Value Units
SCF Done: -1012.50006555 Eh

Energy Value Units
HF -1012.5000656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6025 2.6442 -0.7157 2.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1675 -98.2867 -107.8947 1.1055 -0.7706 -1.2816

JOB |

Energies

Energy Value Units
SCF Done: -1012.54985779 Eh

Energy Value Units
HF -1012.5498578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5859 2.6462 -0.5733 2.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5236 -97.7380 -106.3281 1.1164 -0.7692 -1.4533

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