GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF49
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498437
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13BF3O6
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: -783.902354053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7979 -1.2929 0.0278 4.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
23.2693 -38.2416 -47.3913 6.7113 -0.5788 -5.2888

JOB |

Energies

Energy Value Units
SCF Done: -783.902354053 Eh
Zero-point correction 0.171689 Eh
Thermal correction to Energy 0.191267 Eh
Thermal correction to Enthalpy 0.192211 Eh
Thermal correction to Gibbs Free Energy 0.120388 Eh
Sum of electronic and zero-point Energies -783.730665 Eh
Sum of electronic and thermal Energies -783.711087 Eh
Sum of electronic and thermal Enthalpies -783.710143 Eh
Sum of electronic and thermal Free Energies -783.781966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7979 -1.2929 0.0278 4.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
23.2693 -38.2416 -47.3913 6.7113 -0.5788 -5.2888

JOB |

Energies

Energy Value Units
SCF Done: -783.902354053 Eh

Energy Value Units
HF -783.9023541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7979 -1.2929 0.0278 4.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
23.2693 -38.2416 -47.3913 6.7113 -0.5788 -5.2888

JOB |

Energies

Energy Value Units
SCF Done: -783.902354053 Eh

Energy Value Units
HF -783.9023541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7979 -1.2929 0.0278 4.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
23.2693 -38.2416 -47.3913 6.7113 -0.5788 -5.2888

JOB |

Energies

Energy Value Units
SCF Done: -783.944904545 Eh

Energy Value Units
HF -783.9449045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7721 -1.3657 0.0419 4.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
23.3503 -38.2034 -47.0311 6.2247 -0.3230 -5.0142

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