GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF47
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498091
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: -1012.99178241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4030 2.1507 -1.3462 2.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0420 -79.4571 -82.3996 4.6424 1.2872 1.9289

JOB |

Energies

Energy Value Units
SCF Done: -1012.99178241 Eh
Zero-point correction 0.241458 Eh
Thermal correction to Energy 0.267010 Eh
Thermal correction to Enthalpy 0.267954 Eh
Thermal correction to Gibbs Free Energy 0.185518 Eh
Sum of electronic and zero-point Energies -1012.750324 Eh
Sum of electronic and thermal Energies -1012.724773 Eh
Sum of electronic and thermal Enthalpies -1012.723828 Eh
Sum of electronic and thermal Free Energies -1012.806264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4030 2.1507 -1.3462 2.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0420 -79.4572 -82.3996 4.6424 1.2872 1.9289

JOB |

Energies

Energy Value Units
SCF Done: -1012.99178241 Eh

Energy Value Units
HF -1012.9917824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4030 2.1507 -1.3462 2.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0420 -79.4572 -82.3996 4.6424 1.2872 1.9289

JOB |

Energies

Energy Value Units
SCF Done: -1012.99178241 Eh

Energy Value Units
HF -1012.9917824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4030 2.1507 -1.3462 2.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0420 -79.4572 -82.3996 4.6424 1.2872 1.9289

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.04266718 Eh

Energy Value Units
HF -1013.0426672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3792 2.2967 -1.2867 2.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1588 -78.8750 -81.5758 4.2539 1.2733 1.8206

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