GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498370
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: -783.902353992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7972 -1.3016 0.0395 4.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
23.2531 -38.1726 -47.4475 6.7098 -0.5868 -5.2787

JOB |

Energies

Energy Value Units
SCF Done: -783.902353992 Eh
Zero-point correction 0.171686 Eh
Thermal correction to Energy 0.191262 Eh
Thermal correction to Enthalpy 0.192206 Eh
Thermal correction to Gibbs Free Energy 0.120382 Eh
Sum of electronic and zero-point Energies -783.730668 Eh
Sum of electronic and thermal Energies -783.711092 Eh
Sum of electronic and thermal Enthalpies -783.710148 Eh
Sum of electronic and thermal Free Energies -783.781972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7972 -1.3016 0.0395 4.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
23.2531 -38.1726 -47.4475 6.7098 -0.5868 -5.2787

JOB |

Energies

Energy Value Units
SCF Done: -783.902353992 Eh

Energy Value Units
HF -783.902354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7972 -1.3016 0.0395 4.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
23.2531 -38.1726 -47.4475 6.7098 -0.5868 -5.2787

JOB |

Energies

Energy Value Units
SCF Done: -783.902353992 Eh

Energy Value Units
HF -783.902354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7972 -1.3016 0.0395 4.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
23.2531 -38.1726 -47.4475 6.7098 -0.5868 -5.2787

JOB |

Energies

Energy Value Units
SCF Done: -783.944904677 Eh

Energy Value Units
HF -783.9449047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7715 -1.3744 0.0530 4.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
23.3334 -38.1364 -47.0853 6.2222 -0.3316 -5.0045

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