GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498044
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: -1012.99267300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5115 0.5669 1.0794 3.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6813 -67.6216 -81.8634 10.4848 -1.1448 -3.0937

JOB |

Energies

Energy Value Units
SCF Done: -1012.99267300 Eh
Zero-point correction 0.241609 Eh
Thermal correction to Energy 0.266889 Eh
Thermal correction to Enthalpy 0.267833 Eh
Thermal correction to Gibbs Free Energy 0.186611 Eh
Sum of electronic and zero-point Energies -1012.751064 Eh
Sum of electronic and thermal Energies -1012.725784 Eh
Sum of electronic and thermal Enthalpies -1012.724840 Eh
Sum of electronic and thermal Free Energies -1012.806062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5115 0.5669 1.0794 3.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6813 -67.6216 -81.8634 10.4848 -1.1448 -3.0937

JOB |

Energies

Energy Value Units
SCF Done: -1012.99267300 Eh

Energy Value Units
HF -1012.992673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5115 0.5669 1.0794 3.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6813 -67.6216 -81.8634 10.4848 -1.1449 -3.0937

JOB |

Energies

Energy Value Units
SCF Done: -1012.99267300 Eh

Energy Value Units
HF -1012.992673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5115 0.5669 1.0794 3.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6813 -67.6216 -81.8634 10.4848 -1.1449 -3.0937

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04302279 Eh

Energy Value Units
HF -1013.0430228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4286 0.7113 1.1742 3.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8430 -67.5359 -81.0646 10.1510 -0.8558 -2.8869

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