GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495778
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: -936.514372186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9444 0.9446 0.2777 4.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8435 -74.4221 -78.7023 -6.6102 -0.1495 -0.7369

JOB |

Energies

Energy Value Units
SCF Done: -936.514372186 Eh
Zero-point correction 0.216534 Eh
Thermal correction to Energy 0.239105 Eh
Thermal correction to Enthalpy 0.240049 Eh
Thermal correction to Gibbs Free Energy 0.165836 Eh
Sum of electronic and zero-point Energies -936.297838 Eh
Sum of electronic and thermal Energies -936.275267 Eh
Sum of electronic and thermal Enthalpies -936.274323 Eh
Sum of electronic and thermal Free Energies -936.348536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9444 0.9446 0.2777 4.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8435 -74.4221 -78.7023 -6.6102 -0.1495 -0.7369

JOB |

Energies

Energy Value Units
SCF Done: -936.514372186 Eh

Energy Value Units
HF -936.5143722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9444 0.9446 0.2777 4.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8435 -74.4221 -78.7023 -6.6102 -0.1495 -0.7369

JOB |

Energies

Energy Value Units
SCF Done: -936.514372186 Eh

Energy Value Units
HF -936.5143722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9444 0.9446 0.2777 4.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8435 -74.4221 -78.7023 -6.6102 -0.1495 -0.7369

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.561963494 Eh

Energy Value Units
HF -936.5619635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7789 1.1116 0.3787 3.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6657 -73.8331 -77.7184 -6.3853 -0.3590 -0.6804

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