GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF58
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495800
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
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: -936.512895871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3695 3.7760 2.6520 5.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8349 -68.2848 -83.6048 4.2304 -3.6387 2.3083

JOB |

Energies

Energy Value Units
SCF Done: -936.512895871 Eh
Zero-point correction 0.216775 Eh
Thermal correction to Energy 0.239224 Eh
Thermal correction to Enthalpy 0.240168 Eh
Thermal correction to Gibbs Free Energy 0.165640 Eh
Sum of electronic and zero-point Energies -936.296121 Eh
Sum of electronic and thermal Energies -936.273672 Eh
Sum of electronic and thermal Enthalpies -936.272727 Eh
Sum of electronic and thermal Free Energies -936.347256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3695 3.7760 2.6520 5.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8349 -68.2848 -83.6048 4.2304 -3.6387 2.3083

JOB |

Energies

Energy Value Units
SCF Done: -936.512895871 Eh

Energy Value Units
HF -936.5128959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3695 3.7760 2.6520 5.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8349 -68.2848 -83.6048 4.2304 -3.6387 2.3083

JOB |

Energies

Energy Value Units
SCF Done: -936.512895871 Eh

Energy Value Units
HF -936.5128959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3695 3.7760 2.6520 5.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8349 -68.2848 -83.6048 4.2304 -3.6387 2.3083

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.560973572 Eh

Energy Value Units
HF -936.5609736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1617 3.7513 2.6078 5.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4515 -68.0166 -82.4323 4.1996 -3.4254 2.0228

Report data Creative Commons License
This HTML file Creative Commons License