GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498030
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: -1012.98895998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5720 1.5368 1.6929 2.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0695 -70.2495 -77.3549 0.2674 -10.8224 -2.5626

JOB |

Energies

Energy Value Units
SCF Done: -1012.98895998 Eh
Zero-point correction 0.241040 Eh
Thermal correction to Energy 0.266886 Eh
Thermal correction to Enthalpy 0.267830 Eh
Thermal correction to Gibbs Free Energy 0.184893 Eh
Sum of electronic and zero-point Energies -1012.747920 Eh
Sum of electronic and thermal Energies -1012.722074 Eh
Sum of electronic and thermal Enthalpies -1012.721130 Eh
Sum of electronic and thermal Free Energies -1012.804067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5720 1.5368 1.6929 2.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0695 -70.2495 -77.3549 0.2674 -10.8224 -2.5626

JOB |

Energies

Energy Value Units
SCF Done: -1012.98895998 Eh

Energy Value Units
HF -1012.98896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5720 1.5368 1.6929 2.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0695 -70.2495 -77.3549 0.2674 -10.8224 -2.5626

JOB |

Energies

Energy Value Units
SCF Done: -1012.98895998 Eh

Energy Value Units
HF -1012.98896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5720 1.5368 1.6929 2.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0695 -70.2495 -77.3549 0.2674 -10.8224 -2.5626

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.03977145 Eh

Energy Value Units
HF -1013.0397715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4907 1.5589 1.7841 2.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4366 -69.6836 -76.9706 0.0219 -10.3294 -2.6581

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