GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF61
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498105
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: -1012.99256355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3898 7.0383 0.0335 7.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2688 -80.0873 -86.2791 9.4641 5.8243 -2.4586

JOB |

Energies

Energy Value Units
SCF Done: -1012.99256355 Eh
Zero-point correction 0.242929 Eh
Thermal correction to Energy 0.267665 Eh
Thermal correction to Enthalpy 0.268609 Eh
Thermal correction to Gibbs Free Energy 0.189023 Eh
Sum of electronic and zero-point Energies -1012.749635 Eh
Sum of electronic and thermal Energies -1012.724898 Eh
Sum of electronic and thermal Enthalpies -1012.723954 Eh
Sum of electronic and thermal Free Energies -1012.803541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3898 7.0383 0.0335 7.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2688 -80.0873 -86.2791 9.4641 5.8243 -2.4586

JOB |

Energies

Energy Value Units
SCF Done: -1012.99256355 Eh

Energy Value Units
HF -1012.9925636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3898 7.0383 0.0335 7.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2688 -80.0873 -86.2791 9.4641 5.8243 -2.4586

JOB |

Energies

Energy Value Units
SCF Done: -1012.99256355 Eh

Energy Value Units
HF -1012.9925636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3898 7.0383 0.0335 7.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2688 -80.0873 -86.2791 9.4641 5.8243 -2.4586

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04339554 Eh

Energy Value Units
HF -1013.0433955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3796 6.8749 -0.0379 7.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7626 -79.5240 -85.1180 8.6736 5.4843 -2.3688

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