GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF77
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498687
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: -783.548467271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8189 0.5652 2.6243 3.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2616 -56.8356 -59.2626 -3.3794 6.1811 1.6291

JOB |

Energies

Energy Value Units
SCF Done: -783.548467271 Eh
Zero-point correction 0.163855 Eh
Thermal correction to Energy 0.182433 Eh
Thermal correction to Enthalpy 0.183378 Eh
Thermal correction to Gibbs Free Energy 0.116055 Eh
Sum of electronic and zero-point Energies -783.384612 Eh
Sum of electronic and thermal Energies -783.366034 Eh
Sum of electronic and thermal Enthalpies -783.365090 Eh
Sum of electronic and thermal Free Energies -783.432412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8189 0.5652 2.6243 3.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2616 -56.8356 -59.2626 -3.3794 6.1811 1.6291

JOB |

Energies

Energy Value Units
SCF Done: -783.548467272 Eh

Energy Value Units
HF -783.5484673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8189 0.5652 2.6243 3.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2616 -56.8356 -59.2626 -3.3794 6.1811 1.6291

JOB |

Energies

Energy Value Units
SCF Done: -783.548467272 Eh

Energy Value Units
HF -783.5484673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8189 0.5652 2.6243 3.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2616 -56.8356 -59.2626 -3.3794 6.1811 1.6291

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.591466180 Eh

Energy Value Units
HF -783.5914662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7489 0.7439 2.5458 3.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3216 -56.4380 -58.8114 -3.1390 5.7839 1.5261

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