GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF48
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495792
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: -936.514954559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2291 1.0939 2.0307 3.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0683 -61.7118 -78.1047 -1.7525 -0.0714 -6.6530

JOB |

Energies

Energy Value Units
SCF Done: -936.514954559 Eh
Zero-point correction 0.216453 Eh
Thermal correction to Energy 0.238977 Eh
Thermal correction to Enthalpy 0.239921 Eh
Thermal correction to Gibbs Free Energy 0.165822 Eh
Sum of electronic and zero-point Energies -936.298502 Eh
Sum of electronic and thermal Energies -936.275977 Eh
Sum of electronic and thermal Enthalpies -936.275033 Eh
Sum of electronic and thermal Free Energies -936.349133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2291 1.0939 2.0307 3.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0683 -61.7118 -78.1047 -1.7525 -0.0714 -6.6530

JOB |

Energies

Energy Value Units
SCF Done: -936.514954559 Eh

Energy Value Units
HF -936.5149546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2291 1.0939 2.0307 3.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0683 -61.7118 -78.1047 -1.7525 -0.0714 -6.6530

JOB |

Energies

Energy Value Units
SCF Done: -936.514954559 Eh

Energy Value Units
HF -936.5149546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2291 1.0939 2.0307 3.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0683 -61.7118 -78.1047 -1.7525 -0.0714 -6.6530

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.562668602 Eh

Energy Value Units
HF -936.5626686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2843 1.1285 1.9203 3.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5309 -61.3984 -77.1670 -1.9884 -0.0853 -6.3044

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