GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF58
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498441
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: -783.902354132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7965 -1.3004 0.0309 4.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
23.2345 -38.2228 -47.3962 6.7072 -0.5906 -5.2850

JOB |

Energies

Energy Value Units
SCF Done: -783.902354132 Eh
Zero-point correction 0.171686 Eh
Thermal correction to Energy 0.191264 Eh
Thermal correction to Enthalpy 0.192208 Eh
Thermal correction to Gibbs Free Energy 0.120380 Eh
Sum of electronic and zero-point Energies -783.730668 Eh
Sum of electronic and thermal Energies -783.711090 Eh
Sum of electronic and thermal Enthalpies -783.710146 Eh
Sum of electronic and thermal Free Energies -783.781974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7965 -1.3004 0.0309 4.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
23.2345 -38.2228 -47.3962 6.7072 -0.5906 -5.2850

JOB |

Energies

Energy Value Units
SCF Done: -783.902354132 Eh

Energy Value Units
HF -783.9023541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7965 -1.3004 0.0309 4.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
23.2345 -38.2228 -47.3962 6.7072 -0.5906 -5.2850

JOB |

Energies

Energy Value Units
SCF Done: -783.902354132 Eh

Energy Value Units
HF -783.9023541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7965 -1.3004 0.0309 4.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
23.2345 -38.2228 -47.3962 6.7072 -0.5906 -5.2850

JOB |

Energies

Energy Value Units
SCF Done: -783.944904076 Eh

Energy Value Units
HF -783.9449041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7706 -1.3732 0.0451 4.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
23.3151 -38.1845 -47.0360 6.2209 -0.3343 -5.0103

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