GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF73
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497927
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: -1012.49736331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0877 0.8260 -0.4447 0.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3882 -106.3874 -109.6739 6.9406 5.2003 2.9530

JOB |

Energies

Energy Value Units
SCF Done: -1012.49736331 Eh
Zero-point correction 0.232138 Eh
Thermal correction to Energy 0.257022 Eh
Thermal correction to Enthalpy 0.257966 Eh
Thermal correction to Gibbs Free Energy 0.177999 Eh
Sum of electronic and zero-point Energies -1012.265225 Eh
Sum of electronic and thermal Energies -1012.240342 Eh
Sum of electronic and thermal Enthalpies -1012.239398 Eh
Sum of electronic and thermal Free Energies -1012.319364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0877 0.8260 -0.4447 0.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3882 -106.3874 -109.6739 6.9406 5.2003 2.9530

JOB |

Energies

Energy Value Units
SCF Done: -1012.49736331 Eh

Energy Value Units
HF -1012.4973633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0877 0.8260 -0.4447 0.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3882 -106.3874 -109.6739 6.9406 5.2003 2.9530

JOB |

Energies

Energy Value Units
SCF Done: -1012.49736331 Eh

Energy Value Units
HF -1012.4973633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0877 0.8260 -0.4447 0.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3882 -106.3874 -109.6739 6.9406 5.2003 2.9530

JOB |

Energies

Energy Value Units
SCF Done: -1012.54740542 Eh

Energy Value Units
HF -1012.5474054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0515 0.5943 -0.3489 0.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6768 -105.3161 -108.0058 6.5014 4.7645 2.9189

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