GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498024
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: -1012.99465916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8845 -2.3599 -0.3355 7.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4667 -81.0672 -83.0601 3.4921 0.0653 1.9004

JOB |

Energies

Energy Value Units
SCF Done: -1012.99465916 Eh
Zero-point correction 0.242929 Eh
Thermal correction to Energy 0.267565 Eh
Thermal correction to Enthalpy 0.268509 Eh
Thermal correction to Gibbs Free Energy 0.189457 Eh
Sum of electronic and zero-point Energies -1012.751730 Eh
Sum of electronic and thermal Energies -1012.727094 Eh
Sum of electronic and thermal Enthalpies -1012.726150 Eh
Sum of electronic and thermal Free Energies -1012.805202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8845 -2.3599 -0.3355 7.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4667 -81.0672 -83.0601 3.4921 0.0653 1.9004

JOB |

Energies

Energy Value Units
SCF Done: -1012.99465916 Eh

Energy Value Units
HF -1012.9946592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8845 -2.3599 -0.3355 7.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4667 -81.0672 -83.0601 3.4921 0.0653 1.9004

JOB |

Energies

Energy Value Units
SCF Done: -1012.99465916 Eh

Energy Value Units
HF -1012.9946592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8845 -2.3599 -0.3355 7.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4667 -81.0672 -83.0601 3.4921 0.0653 1.9004

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04523917 Eh

Energy Value Units
HF -1013.0452392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6306 -2.4523 -0.2681 7.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6092 -80.2658 -82.2265 3.5592 0.1589 1.8528

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