GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498065
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: -1012.99364950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6932 3.3127 1.1556 3.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2655 -69.6037 -93.1666 -3.9854 6.0024 3.9953

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Energies

Energy Value Units
SCF Done: -1012.99364950 Eh
Zero-point correction 0.242930 Eh
Thermal correction to Energy 0.267490 Eh
Thermal correction to Enthalpy 0.268434 Eh
Thermal correction to Gibbs Free Energy 0.189455 Eh
Sum of electronic and zero-point Energies -1012.750719 Eh
Sum of electronic and thermal Energies -1012.726159 Eh
Sum of electronic and thermal Enthalpies -1012.725215 Eh
Sum of electronic and thermal Free Energies -1012.804195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6932 3.3127 1.1556 3.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2655 -69.6037 -93.1666 -3.9854 6.0024 3.9953

JOB |

Energies

Energy Value Units
SCF Done: -1012.99364950 Eh

Energy Value Units
HF -1012.9936495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6932 3.3127 1.1556 3.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2655 -69.6037 -93.1666 -3.9854 6.0024 3.9953

JOB |

Energies

Energy Value Units
SCF Done: -1012.99364950 Eh

Energy Value Units
HF -1012.9936495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6932 3.3127 1.1556 3.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2655 -69.6037 -93.1666 -3.9854 6.0024 3.9953

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.04432464 Eh

Energy Value Units
HF -1013.0443246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7783 3.3155 0.9854 3.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9335 -69.2731 -91.7346 -4.2482 5.7286 3.8480

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