GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498394
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: -783.901033294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1537 1.3628 -1.0939 1.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.0620 -33.2652 -54.2077 -2.9637 -4.0346 -0.9391

JOB |

Energies

Energy Value Units
SCF Done: -783.901033294 Eh
Zero-point correction 0.171803 Eh
Thermal correction to Energy 0.191052 Eh
Thermal correction to Enthalpy 0.191996 Eh
Thermal correction to Gibbs Free Energy 0.123196 Eh
Sum of electronic and zero-point Energies -783.729230 Eh
Sum of electronic and thermal Energies -783.709982 Eh
Sum of electronic and thermal Enthalpies -783.709037 Eh
Sum of electronic and thermal Free Energies -783.777838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1537 1.3628 -1.0939 1.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.0620 -33.2652 -54.2077 -2.9637 -4.0347 -0.9391

JOB |

Energies

Energy Value Units
SCF Done: -783.901033294 Eh

Energy Value Units
HF -783.9010333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1537 1.3628 -1.0939 1.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.0620 -33.2652 -54.2076 -2.9637 -4.0346 -0.9391

JOB |

Energies

Energy Value Units
SCF Done: -783.901033294 Eh

Energy Value Units
HF -783.9010333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1537 1.3628 -1.0939 1.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.0620 -33.2652 -54.2076 -2.9637 -4.0346 -0.9391

JOB |

Energies

Energy Value Units
SCF Done: -783.943165498 Eh

Energy Value Units
HF -783.9431655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1326 1.2812 -0.9254 1.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.3373 -33.2695 -53.7766 -2.6008 -3.8322 -0.8872

Report data Creative Commons License
This HTML file Creative Commons License