GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF53
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498095
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: -1012.99408057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7288 -2.2289 -0.2953 2.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7932 -59.7208 -93.6954 -13.6736 4.3100 7.1944

JOB |

Energies

Energy Value Units
SCF Done: -1012.99408057 Eh
Zero-point correction 0.242589 Eh
Thermal correction to Energy 0.267353 Eh
Thermal correction to Enthalpy 0.268297 Eh
Thermal correction to Gibbs Free Energy 0.189298 Eh
Sum of electronic and zero-point Energies -1012.751492 Eh
Sum of electronic and thermal Energies -1012.726728 Eh
Sum of electronic and thermal Enthalpies -1012.725783 Eh
Sum of electronic and thermal Free Energies -1012.804783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7288 -2.2289 -0.2953 2.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7932 -59.7208 -93.6954 -13.6736 4.3100 7.1944

JOB |

Energies

Energy Value Units
SCF Done: -1012.99408057 Eh

Energy Value Units
HF -1012.9940806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7288 -2.2289 -0.2953 2.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7931 -59.7208 -93.6954 -13.6736 4.3100 7.1944

JOB |

Energies

Energy Value Units
SCF Done: -1012.99408057 Eh

Energy Value Units
HF -1012.9940806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7288 -2.2289 -0.2953 2.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7931 -59.7208 -93.6954 -13.6736 4.3100 7.1944

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04471040 Eh

Energy Value Units
HF -1013.0447104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7703 -2.0690 -0.0524 2.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9349 -59.8011 -92.3989 -13.1067 4.3892 6.9227

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