GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF82
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498693
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: -783.545811150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6837 -0.2628 2.1190 2.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3516 -62.6711 -58.8567 -4.3274 -11.3389 6.2411

JOB |

Energies

Energy Value Units
SCF Done: -783.545811150 Eh
Zero-point correction 0.162977 Eh
Thermal correction to Energy 0.182133 Eh
Thermal correction to Enthalpy 0.183077 Eh
Thermal correction to Gibbs Free Energy 0.114255 Eh
Sum of electronic and zero-point Energies -783.382834 Eh
Sum of electronic and thermal Energies -783.363678 Eh
Sum of electronic and thermal Enthalpies -783.362734 Eh
Sum of electronic and thermal Free Energies -783.431556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6837 -0.2628 2.1190 2.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3516 -62.6711 -58.8567 -4.3274 -11.3389 6.2411

JOB |

Energies

Energy Value Units
SCF Done: -783.545811150 Eh

Energy Value Units
HF -783.5458112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6837 -0.2628 2.1190 2.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3516 -62.6711 -58.8567 -4.3274 -11.3389 6.2411

JOB |

Energies

Energy Value Units
SCF Done: -783.545811150 Eh

Energy Value Units
HF -783.5458112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6837 -0.2628 2.1190 2.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3516 -62.6711 -58.8567 -4.3274 -11.3389 6.2411

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.588793008 Eh

Energy Value Units
HF -783.588793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6357 -0.0269 1.8912 1.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9531 -61.9695 -58.4249 -4.1315 -10.6692 5.8953

Report data Creative Commons License
This HTML file Creative Commons License