GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498382
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: -783.902070447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9254 0.7363 -0.7086 3.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
21.3442 -34.6958 -52.7018 -3.4596 3.7029 1.0688

JOB |

Energies

Energy Value Units
SCF Done: -783.902070447 Eh
Zero-point correction 0.172273 Eh
Thermal correction to Energy 0.192338 Eh
Thermal correction to Enthalpy 0.193282 Eh
Thermal correction to Gibbs Free Energy 0.120579 Eh
Sum of electronic and zero-point Energies -783.729798 Eh
Sum of electronic and thermal Energies -783.709732 Eh
Sum of electronic and thermal Enthalpies -783.708788 Eh
Sum of electronic and thermal Free Energies -783.781491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9254 0.7363 -0.7086 3.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
21.3442 -34.6959 -52.7018 -3.4595 3.7029 1.0688

JOB |

Energies

Energy Value Units
SCF Done: -783.902070447 Eh

Energy Value Units
HF -783.9020704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9254 0.7363 -0.7085 3.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
21.3443 -34.6958 -52.7018 -3.4596 3.7029 1.0688

JOB |

Energies

Energy Value Units
SCF Done: -783.902070447 Eh

Energy Value Units
HF -783.9020704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9254 0.7363 -0.7085 3.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
21.3443 -34.6958 -52.7018 -3.4596 3.7029 1.0688

JOB |

Energies

Energy Value Units
SCF Done: -783.944239767 Eh

Energy Value Units
HF -783.9442398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7699 0.7376 -0.7142 2.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
21.5112 -34.9305 -52.2603 -3.0392 3.2970 0.9546

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