GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF56
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498663
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: -783.548563033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4547 0.3050 -1.8950 1.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9201 -47.0741 -65.7300 -0.9896 -3.3679 -1.8023

JOB |

Energies

Energy Value Units
SCF Done: -783.548563033 Eh
Zero-point correction 0.163989 Eh
Thermal correction to Energy 0.182481 Eh
Thermal correction to Enthalpy 0.183425 Eh
Thermal correction to Gibbs Free Energy 0.117106 Eh
Sum of electronic and zero-point Energies -783.384574 Eh
Sum of electronic and thermal Energies -783.366082 Eh
Sum of electronic and thermal Enthalpies -783.365138 Eh
Sum of electronic and thermal Free Energies -783.431458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4547 0.3050 -1.8950 1.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9201 -47.0741 -65.7300 -0.9896 -3.3679 -1.8023

JOB |

Energies

Energy Value Units
SCF Done: -783.548563033 Eh

Energy Value Units
HF -783.548563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4547 0.3050 -1.8950 1.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9201 -47.0741 -65.7300 -0.9896 -3.3679 -1.8023

JOB |

Energies

Energy Value Units
SCF Done: -783.548563033 Eh

Energy Value Units
HF -783.548563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4547 0.3050 -1.8950 1.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9201 -47.0741 -65.7300 -0.9896 -3.3679 -1.8023

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.591367415 Eh

Energy Value Units
HF -783.5913674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4260 0.4397 -2.0003 2.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6755 -47.1146 -65.0127 -0.9172 -3.1703 -1.6632

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