GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496556
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.029394398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2128 -0.8100 -1.1340 5.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7810 -67.8327 -68.8937 -12.3161 -6.1029 8.9521

JOB |

Energies

Energy Value Units
SCF Done: -860.029394398 Eh
Zero-point correction 0.190013 Eh
Thermal correction to Energy 0.209511 Eh
Thermal correction to Enthalpy 0.210455 Eh
Thermal correction to Gibbs Free Energy 0.142435 Eh
Sum of electronic and zero-point Energies -859.839381 Eh
Sum of electronic and thermal Energies -859.819884 Eh
Sum of electronic and thermal Enthalpies -859.818939 Eh
Sum of electronic and thermal Free Energies -859.886960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2128 -0.8100 -1.1340 5.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7810 -67.8326 -68.8937 -12.3161 -6.1029 8.9521

JOB |

Energies

Energy Value Units
SCF Done: -860.029394398 Eh

Energy Value Units
HF -860.0293944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2128 -0.8100 -1.1340 5.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7810 -67.8327 -68.8937 -12.3161 -6.1029 8.9521

JOB |

Energies

Energy Value Units
SCF Done: -860.029394398 Eh

Energy Value Units
HF -860.0293944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2128 -0.8100 -1.1340 5.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7810 -67.8327 -68.8937 -12.3161 -6.1029 8.9521

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.073494954 Eh

Energy Value Units
HF -860.073495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2236 -0.5100 -1.1066 5.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3526 -66.9883 -68.1684 -11.7952 -5.7526 8.5035

Report data Creative Commons License
This HTML file Creative Commons License