GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF72
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498111
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: -1012.99196585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2751 0.5569 -2.2148 3.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9228 -86.6062 -91.6411 7.0221 11.9606 -4.8562

JOB |

Energies

Energy Value Units
SCF Done: -1012.99196585 Eh
Zero-point correction 0.242302 Eh
Thermal correction to Energy 0.267442 Eh
Thermal correction to Enthalpy 0.268386 Eh
Thermal correction to Gibbs Free Energy 0.187951 Eh
Sum of electronic and zero-point Energies -1012.749664 Eh
Sum of electronic and thermal Energies -1012.724524 Eh
Sum of electronic and thermal Enthalpies -1012.723580 Eh
Sum of electronic and thermal Free Energies -1012.804015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2751 0.5569 -2.2148 3.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9228 -86.6062 -91.6411 7.0221 11.9606 -4.8562

JOB |

Energies

Energy Value Units
SCF Done: -1012.99196585 Eh

Energy Value Units
HF -1012.9919658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2751 0.5569 -2.2148 3.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9228 -86.6062 -91.6411 7.0221 11.9606 -4.8562

JOB |

Energies

Energy Value Units
SCF Done: -1012.99196585 Eh

Energy Value Units
HF -1012.9919658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2751 0.5569 -2.2148 3.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9228 -86.6062 -91.6411 7.0221 11.9606 -4.8562

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04299317 Eh

Energy Value Units
HF -1013.0429932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1461 0.7479 -2.0314 3.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0797 -85.7559 -90.2238 6.8819 11.2838 -4.6344

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