GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498067
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: -1012.99019882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4240 0.5911 -0.2824 1.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3221 -85.6917 -74.7441 -3.8969 7.2403 3.3715

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Energies

Energy Value Units
SCF Done: -1012.99019882 Eh
Zero-point correction 0.241198 Eh
Thermal correction to Energy 0.266811 Eh
Thermal correction to Enthalpy 0.267755 Eh
Thermal correction to Gibbs Free Energy 0.185316 Eh
Sum of electronic and zero-point Energies -1012.749001 Eh
Sum of electronic and thermal Energies -1012.723388 Eh
Sum of electronic and thermal Enthalpies -1012.722443 Eh
Sum of electronic and thermal Free Energies -1012.804883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4240 0.5911 -0.2824 1.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3221 -85.6917 -74.7441 -3.8969 7.2403 3.3715

JOB |

Energies

Energy Value Units
SCF Done: -1012.99019882 Eh

Energy Value Units
HF -1012.9901988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4240 0.5911 -0.2824 1.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3221 -85.6917 -74.7441 -3.8968 7.2403 3.3715

JOB |

Energies

Energy Value Units
SCF Done: -1012.99019882 Eh

Energy Value Units
HF -1012.9901988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4240 0.5911 -0.2824 1.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3221 -85.6917 -74.7441 -3.8968 7.2403 3.3715

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.04110413 Eh

Energy Value Units
HF -1013.0411041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3901 0.7159 -0.4122 1.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7191 -84.7148 -74.2321 -3.9228 7.0356 3.4331

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