GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498643
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: -783.546432404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1071 -0.3050 1.5030 1.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7584 -61.1796 -60.7141 3.7555 6.2955 2.0228

JOB |

Energies

Energy Value Units
SCF Done: -783.546432404 Eh
Zero-point correction 0.163323 Eh
Thermal correction to Energy 0.182275 Eh
Thermal correction to Enthalpy 0.183219 Eh
Thermal correction to Gibbs Free Energy 0.115964 Eh
Sum of electronic and zero-point Energies -783.383110 Eh
Sum of electronic and thermal Energies -783.364158 Eh
Sum of electronic and thermal Enthalpies -783.363213 Eh
Sum of electronic and thermal Free Energies -783.430469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1071 -0.3050 1.5031 1.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7584 -61.1796 -60.7141 3.7555 6.2955 2.0228

JOB |

Energies

Energy Value Units
SCF Done: -783.546432404 Eh

Energy Value Units
HF -783.5464324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1071 -0.3050 1.5030 1.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7584 -61.1796 -60.7141 3.7555 6.2955 2.0228

JOB |

Energies

Energy Value Units
SCF Done: -783.546432404 Eh

Energy Value Units
HF -783.5464324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1071 -0.3050 1.5030 1.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7584 -61.1796 -60.7141 3.7555 6.2955 2.0228

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.589336920 Eh

Energy Value Units
HF -783.5893369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1290 -0.0924 1.5435 1.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2004 -60.5450 -60.2308 3.5644 6.0017 1.8367

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