GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498639
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: -783.550619485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0870 1.4127 1.3370 2.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4692 -68.6354 -58.2433 6.9124 -6.3455 -6.8177

JOB |

Energies

Energy Value Units
SCF Done: -783.550619485 Eh
Zero-point correction 0.164764 Eh
Thermal correction to Energy 0.182715 Eh
Thermal correction to Enthalpy 0.183659 Eh
Thermal correction to Gibbs Free Energy 0.119798 Eh
Sum of electronic and zero-point Energies -783.385855 Eh
Sum of electronic and thermal Energies -783.367905 Eh
Sum of electronic and thermal Enthalpies -783.366960 Eh
Sum of electronic and thermal Free Energies -783.430821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0870 1.4127 1.3370 2.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4692 -68.6354 -58.2433 6.9124 -6.3455 -6.8177

JOB |

Energies

Energy Value Units
SCF Done: -783.550619485 Eh

Energy Value Units
HF -783.5506195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0870 1.4127 1.3370 2.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4692 -68.6354 -58.2433 6.9124 -6.3455 -6.8177

JOB |

Energies

Energy Value Units
SCF Done: -783.550619485 Eh

Energy Value Units
HF -783.5506195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0870 1.4127 1.3370 2.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4692 -68.6354 -58.2433 6.9124 -6.3455 -6.8177

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.593310916 Eh

Energy Value Units
HF -783.5933109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9832 1.4868 1.1548 2.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8706 -67.6913 -57.8575 6.5047 -6.0107 -6.5473

Report data Creative Commons License
This HTML file Creative Commons License