GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF98
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496614
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: -860.027281925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9953 -0.1675 -0.5834 3.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1713 -79.8976 -57.4130 -6.9615 -6.3317 4.4866

JOB |

Energies

Energy Value Units
SCF Done: -860.027281925 Eh
Zero-point correction 0.189698 Eh
Thermal correction to Energy 0.209892 Eh
Thermal correction to Enthalpy 0.210836 Eh
Thermal correction to Gibbs Free Energy 0.140715 Eh
Sum of electronic and zero-point Energies -859.837584 Eh
Sum of electronic and thermal Energies -859.817390 Eh
Sum of electronic and thermal Enthalpies -859.816445 Eh
Sum of electronic and thermal Free Energies -859.886567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9953 -0.1675 -0.5834 3.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1713 -79.8976 -57.4130 -6.9615 -6.3317 4.4866

JOB |

Energies

Energy Value Units
SCF Done: -860.027281925 Eh

Energy Value Units
HF -860.0272819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9953 -0.1675 -0.5834 3.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1713 -79.8976 -57.4130 -6.9615 -6.3317 4.4866

JOB |

Energies

Energy Value Units
SCF Done: -860.027281925 Eh

Energy Value Units
HF -860.0272819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9953 -0.1675 -0.5834 3.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1713 -79.8976 -57.4130 -6.9615 -6.3317 4.4866

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.072088878 Eh

Energy Value Units
HF -860.0720889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9483 0.0906 -0.5177 2.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2470 -78.4049 -57.3369 -6.5660 -5.9325 4.1856

Report data Creative Commons License
This HTML file Creative Commons License