GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF86
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498697
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12BF3O6
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -783.549128277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5741 2.7659 1.7330 3.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5546 -59.1941 -60.3346 -0.5592 -3.4405 -3.3467

JOB |

Energies

Energy Value Units
SCF Done: -783.549128277 Eh
Zero-point correction 0.163930 Eh
Thermal correction to Energy 0.182595 Eh
Thermal correction to Enthalpy 0.183540 Eh
Thermal correction to Gibbs Free Energy 0.115868 Eh
Sum of electronic and zero-point Energies -783.385199 Eh
Sum of electronic and thermal Energies -783.366533 Eh
Sum of electronic and thermal Enthalpies -783.365589 Eh
Sum of electronic and thermal Free Energies -783.433260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5741 2.7659 1.7330 3.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5546 -59.1941 -60.3346 -0.5592 -3.4405 -3.3467

JOB |

Energies

Energy Value Units
SCF Done: -783.549128277 Eh

Energy Value Units
HF -783.5491283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5741 2.7659 1.7330 3.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5546 -59.1941 -60.3346 -0.5592 -3.4405 -3.3467

JOB |

Energies

Energy Value Units
SCF Done: -783.549128277 Eh

Energy Value Units
HF -783.5491283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5741 2.7659 1.7330 3.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5546 -59.1941 -60.3346 -0.5592 -3.4405 -3.3467

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -783.591795330 Eh

Energy Value Units
HF -783.5917953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5623 2.8237 1.6541 3.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8310 -58.6244 -59.7929 -0.6532 -3.2854 -3.1879

Report data Creative Commons License
This HTML file Creative Commons License