GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF80
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498461
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: -783.902111467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8641 -0.7035 0.7187 3.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
22.5810 -37.3006 -49.8328 7.6116 -1.8918 -0.8396

JOB |

Energies

Energy Value Units
SCF Done: -783.902111467 Eh
Zero-point correction 0.171977 Eh
Thermal correction to Energy 0.191507 Eh
Thermal correction to Enthalpy 0.192451 Eh
Thermal correction to Gibbs Free Energy 0.120867 Eh
Sum of electronic and zero-point Energies -783.730134 Eh
Sum of electronic and thermal Energies -783.710605 Eh
Sum of electronic and thermal Enthalpies -783.709661 Eh
Sum of electronic and thermal Free Energies -783.781244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8641 -0.7035 0.7187 3.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
22.5810 -37.3006 -49.8328 7.6116 -1.8918 -0.8396

JOB |

Energies

Energy Value Units
SCF Done: -783.902111467 Eh

Energy Value Units
HF -783.9021115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8641 -0.7035 0.7187 3.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
22.5810 -37.3006 -49.8328 7.6116 -1.8918 -0.8396

JOB |

Energies

Energy Value Units
SCF Done: -783.902111467 Eh

Energy Value Units
HF -783.9021115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8641 -0.7035 0.7187 3.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
22.5810 -37.3006 -49.8328 7.6116 -1.8918 -0.8396

JOB |

Energies

Energy Value Units
SCF Done: -783.944675514 Eh

Energy Value Units
HF -783.9446755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8262 -0.6351 0.6636 3.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
22.8215 -37.5245 -49.2682 7.4688 -1.9009 -0.7591

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