GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495712
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: -936.515238565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8972 -0.9737 0.6136 3.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7079 -71.6733 -84.8388 -3.0592 -2.3301 -1.4784

JOB |

Energies

Energy Value Units
SCF Done: -936.515238565 Eh
Zero-point correction 0.216393 Eh
Thermal correction to Energy 0.238839 Eh
Thermal correction to Enthalpy 0.239783 Eh
Thermal correction to Gibbs Free Energy 0.166327 Eh
Sum of electronic and zero-point Energies -936.298846 Eh
Sum of electronic and thermal Energies -936.276400 Eh
Sum of electronic and thermal Enthalpies -936.275456 Eh
Sum of electronic and thermal Free Energies -936.348912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8972 -0.9737 0.6136 3.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7079 -71.6733 -84.8388 -3.0592 -2.3301 -1.4784

JOB |

Energies

Energy Value Units
SCF Done: -936.515238565 Eh

Energy Value Units
HF -936.5152386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8972 -0.9737 0.6136 3.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7079 -71.6733 -84.8388 -3.0592 -2.3301 -1.4784

JOB |

Energies

Energy Value Units
SCF Done: -936.515238565 Eh

Energy Value Units
HF -936.5152386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8972 -0.9737 0.6136 3.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7079 -71.6733 -84.8388 -3.0592 -2.3301 -1.4784

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.563414772 Eh

Energy Value Units
HF -936.5634148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7661 -0.7493 0.6665 2.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7157 -71.0463 -83.6707 -2.6762 -2.2369 -1.3833

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