GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498016
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: -1012.98808913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9108 -0.5911 2.1155 2.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9739 -83.6561 -87.0601 -2.7980 10.0420 7.4660

JOB |

Energies

Energy Value Units
SCF Done: -1012.98808913 Eh
Zero-point correction 0.240668 Eh
Thermal correction to Energy 0.266441 Eh
Thermal correction to Enthalpy 0.267385 Eh
Thermal correction to Gibbs Free Energy 0.185284 Eh
Sum of electronic and zero-point Energies -1012.747421 Eh
Sum of electronic and thermal Energies -1012.721648 Eh
Sum of electronic and thermal Enthalpies -1012.720704 Eh
Sum of electronic and thermal Free Energies -1012.802805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9108 -0.5911 2.1155 2.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9738 -83.6561 -87.0601 -2.7980 10.0420 7.4660

JOB |

Energies

Energy Value Units
SCF Done: -1012.98808913 Eh

Energy Value Units
HF -1012.9880891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9108 -0.5911 2.1155 2.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9739 -83.6561 -87.0601 -2.7980 10.0420 7.4660

JOB |

Energies

Energy Value Units
SCF Done: -1012.98808913 Eh

Energy Value Units
HF -1012.9880891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9108 -0.5911 2.1155 2.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9739 -83.6561 -87.0601 -2.7980 10.0420 7.4660

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.03945028 Eh

Energy Value Units
HF -1013.0394503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8334 -0.3440 1.8914 2.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3319 -82.9254 -85.9078 -2.5592 9.4623 7.2321

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