GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495742
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: -936.514949407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3980 -0.0866 -0.9889 3.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3136 -71.9639 -82.9046 -2.0303 11.3389 -1.4542

JOB |

Energies

Energy Value Units
SCF Done: -936.514949407 Eh
Zero-point correction 0.216322 Eh
Thermal correction to Energy 0.238821 Eh
Thermal correction to Enthalpy 0.239765 Eh
Thermal correction to Gibbs Free Energy 0.166168 Eh
Sum of electronic and zero-point Energies -936.298627 Eh
Sum of electronic and thermal Energies -936.276129 Eh
Sum of electronic and thermal Enthalpies -936.275184 Eh
Sum of electronic and thermal Free Energies -936.348781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3980 -0.0866 -0.9889 3.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3135 -71.9639 -82.9046 -2.0303 11.3389 -1.4542

JOB |

Energies

Energy Value Units
SCF Done: -936.514949407 Eh

Energy Value Units
HF -936.5149494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3980 -0.0866 -0.9889 3.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3136 -71.9639 -82.9046 -2.0303 11.3389 -1.4542

JOB |

Energies

Energy Value Units
SCF Done: -936.514949407 Eh

Energy Value Units
HF -936.5149494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3980 -0.0866 -0.9889 3.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3136 -71.9639 -82.9046 -2.0303 11.3389 -1.4542

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.563146126 Eh

Energy Value Units
HF -936.5631461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2297 0.0573 -0.8032 3.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0128 -71.3464 -81.8082 -2.0690 10.6273 -1.3439

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