GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495726
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: -936.511631487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6011 3.4816 1.6487 3.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3096 -79.7572 -70.6095 11.0346 14.1919 3.0044

JOB |

Energies

Energy Value Units
SCF Done: -936.511631487 Eh
Zero-point correction 0.216251 Eh
Thermal correction to Energy 0.238673 Eh
Thermal correction to Enthalpy 0.239617 Eh
Thermal correction to Gibbs Free Energy 0.165893 Eh
Sum of electronic and zero-point Energies -936.295381 Eh
Sum of electronic and thermal Energies -936.272959 Eh
Sum of electronic and thermal Enthalpies -936.272015 Eh
Sum of electronic and thermal Free Energies -936.345739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6011 3.4816 1.6487 3.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3096 -79.7572 -70.6095 11.0346 14.1919 3.0044

JOB |

Energies

Energy Value Units
SCF Done: -936.511631487 Eh

Energy Value Units
HF -936.5116315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6011 3.4816 1.6487 3.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3096 -79.7572 -70.6095 11.0346 14.1919 3.0044

JOB |

Energies

Energy Value Units
SCF Done: -936.511631487 Eh

Energy Value Units
HF -936.5116315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6011 3.4816 1.6487 3.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3096 -79.7572 -70.6095 11.0346 14.1919 3.0044

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.559873884 Eh

Energy Value Units
HF -936.5598739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6166 3.4614 1.6708 3.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2459 -78.7919 -70.0646 10.3350 13.3043 2.9595

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