GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF79
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498691
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12BF3O6
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: -783.548467389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8233 0.5569 2.6214 3.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2170 -56.8351 -59.2723 3.3513 -6.1844 1.6320

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Energies

Energy Value Units
SCF Done: -783.548467389 Eh
Zero-point correction 0.163850 Eh
Thermal correction to Energy 0.182431 Eh
Thermal correction to Enthalpy 0.183375 Eh
Thermal correction to Gibbs Free Energy 0.116037 Eh
Sum of electronic and zero-point Energies -783.384617 Eh
Sum of electronic and thermal Energies -783.366036 Eh
Sum of electronic and thermal Enthalpies -783.365092 Eh
Sum of electronic and thermal Free Energies -783.432431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8233 0.5569 2.6214 3.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2170 -56.8351 -59.2723 3.3513 -6.1844 1.6320

JOB |

Energies

Energy Value Units
SCF Done: -783.548467389 Eh

Energy Value Units
HF -783.5484674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8233 0.5569 2.6214 3.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2170 -56.8351 -59.2723 3.3513 -6.1844 1.6320

JOB |

Energies

Energy Value Units
SCF Done: -783.548467389 Eh

Energy Value Units
HF -783.5484674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8233 0.5569 2.6214 3.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2170 -56.8351 -59.2723 3.3513 -6.1844 1.6320

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.591464077 Eh

Energy Value Units
HF -783.5914641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7533 0.7362 2.5432 3.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2793 -56.4377 -58.8211 3.1121 -5.7862 1.5295

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