GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498048
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: -1012.99253520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3721 0.6639 0.4643 3.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0951 -75.0480 -89.8173 4.8680 14.2451 -3.2653

JOB |

Energies

Energy Value Units
SCF Done: -1012.99253520 Eh
Zero-point correction 0.241300 Eh
Thermal correction to Energy 0.266637 Eh
Thermal correction to Enthalpy 0.267581 Eh
Thermal correction to Gibbs Free Energy 0.186113 Eh
Sum of electronic and zero-point Energies -1012.751235 Eh
Sum of electronic and thermal Energies -1012.725899 Eh
Sum of electronic and thermal Enthalpies -1012.724954 Eh
Sum of electronic and thermal Free Energies -1012.806423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3721 0.6639 0.4643 3.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0951 -75.0480 -89.8173 4.8680 14.2451 -3.2653

JOB |

Energies

Energy Value Units
SCF Done: -1012.99253520 Eh

Energy Value Units
HF -1012.9925352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3721 0.6639 0.4643 3.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0951 -75.0480 -89.8173 4.8680 14.2451 -3.2653

JOB |

Energies

Energy Value Units
SCF Done: -1012.99253520 Eh

Energy Value Units
HF -1012.9925352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3721 0.6639 0.4643 3.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0951 -75.0480 -89.8173 4.8680 14.2451 -3.2653

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04350446 Eh

Energy Value Units
HF -1013.0435045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2525 0.7147 0.5754 3.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5244 -74.5059 -88.6675 4.4105 13.2756 -3.1282

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