GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF35
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498081
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: -1012.99309452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7040 0.7990 0.2159 3.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0436 -71.9278 -80.5084 -0.0730 10.0908 -6.3135

JOB |

Energies

Energy Value Units
SCF Done: -1012.99309452 Eh
Zero-point correction 0.241344 Eh
Thermal correction to Energy 0.266573 Eh
Thermal correction to Enthalpy 0.267517 Eh
Thermal correction to Gibbs Free Energy 0.186842 Eh
Sum of electronic and zero-point Energies -1012.751751 Eh
Sum of electronic and thermal Energies -1012.726521 Eh
Sum of electronic and thermal Enthalpies -1012.725577 Eh
Sum of electronic and thermal Free Energies -1012.806252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7040 0.7990 0.2159 3.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0436 -71.9277 -80.5084 -0.0730 10.0908 -6.3135

JOB |

Energies

Energy Value Units
SCF Done: -1012.99309452 Eh

Energy Value Units
HF -1012.9930945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7040 0.7990 0.2159 3.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0436 -71.9278 -80.5084 -0.0730 10.0908 -6.3135

JOB |

Energies

Energy Value Units
SCF Done: -1012.99309452 Eh

Energy Value Units
HF -1012.9930945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7040 0.7990 0.2159 3.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0436 -71.9278 -80.5084 -0.0730 10.0908 -6.3135

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04408294 Eh

Energy Value Units
HF -1013.0440829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6392 0.8771 0.1899 3.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8245 -71.5421 -79.7698 -0.3787 9.5008 -5.9411

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