GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498077
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18BF3O9
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: -1012.99687675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2307 3.6461 3.3505 7.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7471 -77.1960 -76.4253 6.0992 -9.5797 -5.5173

JOB |

Energies

Energy Value Units
SCF Done: -1012.99687675 Eh
Zero-point correction 0.243797 Eh
Thermal correction to Energy 0.267851 Eh
Thermal correction to Enthalpy 0.268795 Eh
Thermal correction to Gibbs Free Energy 0.191928 Eh
Sum of electronic and zero-point Energies -1012.753080 Eh
Sum of electronic and thermal Energies -1012.729026 Eh
Sum of electronic and thermal Enthalpies -1012.728082 Eh
Sum of electronic and thermal Free Energies -1012.804949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2307 3.6461 3.3505 7.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7471 -77.1960 -76.4253 6.0992 -9.5797 -5.5173

JOB |

Energies

Energy Value Units
SCF Done: -1012.99687675 Eh

Energy Value Units
HF -1012.9968767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2307 3.6461 3.3505 7.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7471 -77.1960 -76.4253 6.0992 -9.5797 -5.5173

JOB |

Energies

Energy Value Units
SCF Done: -1012.99687675 Eh

Energy Value Units
HF -1012.9968767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2307 3.6461 3.3505 7.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7471 -77.1960 -76.4253 6.0992 -9.5797 -5.5173

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04708580 Eh

Energy Value Units
HF -1013.0470858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2020 3.4160 3.1699 6.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1651 -76.2782 -75.6202 5.7379 -9.2694 -5.2207

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