GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498026
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: -1012.99297352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8253 1.1684 1.9160 2.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6528 -75.9480 -82.4025 -10.3449 3.1647 5.0959

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Energies

Energy Value Units
SCF Done: -1012.99297352 Eh
Zero-point correction 0.241178 Eh
Thermal correction to Energy 0.266643 Eh
Thermal correction to Enthalpy 0.267588 Eh
Thermal correction to Gibbs Free Energy 0.185862 Eh
Sum of electronic and zero-point Energies -1012.751795 Eh
Sum of electronic and thermal Energies -1012.726330 Eh
Sum of electronic and thermal Enthalpies -1012.725386 Eh
Sum of electronic and thermal Free Energies -1012.807112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8253 1.1684 1.9160 2.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6528 -75.9480 -82.4025 -10.3449 3.1647 5.0959

JOB |

Energies

Energy Value Units
SCF Done: -1012.99297352 Eh

Energy Value Units
HF -1012.9929735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8253 1.1684 1.9160 2.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6528 -75.9480 -82.4025 -10.3449 3.1647 5.0959

JOB |

Energies

Energy Value Units
SCF Done: -1012.99297352 Eh

Energy Value Units
HF -1012.9929735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8253 1.1684 1.9160 2.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6528 -75.9480 -82.4025 -10.3449 3.1647 5.0959

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.04322895 Eh

Energy Value Units
HF -1013.043229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7000 1.2881 1.9190 2.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8947 -75.5490 -81.5131 -9.7476 2.9038 4.7120

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