GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF29
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498071
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: -1012.99544234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0967 -0.8436 0.9215 4.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0286 -76.8046 -80.0104 6.7495 7.6215 4.0972

JOB |

Energies

Energy Value Units
SCF Done: -1012.99544234 Eh
Zero-point correction 0.243096 Eh
Thermal correction to Energy 0.267608 Eh
Thermal correction to Enthalpy 0.268553 Eh
Thermal correction to Gibbs Free Energy 0.189627 Eh
Sum of electronic and zero-point Energies -1012.752346 Eh
Sum of electronic and thermal Energies -1012.727834 Eh
Sum of electronic and thermal Enthalpies -1012.726890 Eh
Sum of electronic and thermal Free Energies -1012.805815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0967 -0.8436 0.9215 4.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0286 -76.8046 -80.0104 6.7495 7.6215 4.0972

JOB |

Energies

Energy Value Units
SCF Done: -1012.99544234 Eh

Energy Value Units
HF -1012.9954423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0967 -0.8436 0.9215 4.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0286 -76.8046 -80.0104 6.7495 7.6215 4.0972

JOB |

Energies

Energy Value Units
SCF Done: -1012.99544234 Eh

Energy Value Units
HF -1012.9954423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0967 -0.8436 0.9215 4.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0286 -76.8046 -80.0104 6.7495 7.6215 4.0972

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04582112 Eh

Energy Value Units
HF -1013.0458211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1217 -0.7900 0.9699 4.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4921 -75.8553 -79.1468 6.5443 7.3866 3.7569

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