GENERAL INFO

Title: /3H2O/3Agua-BF3/gas CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495964
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H6BF3O3
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: -554.107550574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2102 2.7215 0.6532 4.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7648 -32.7334 -42.2581 0.8897 2.0944 -1.8029

JOB |

Energies

Energy Value Units
SCF Done: -554.107550574 Eh
Zero-point correction 0.088435 Eh
Thermal correction to Energy 0.098895 Eh
Thermal correction to Enthalpy 0.099839 Eh
Thermal correction to Gibbs Free Energy 0.052581 Eh
Sum of electronic and zero-point Energies -554.019115 Eh
Sum of electronic and thermal Energies -554.008656 Eh
Sum of electronic and thermal Enthalpies -554.007711 Eh
Sum of electronic and thermal Free Energies -554.054969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2102 2.7215 0.6532 4.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7648 -32.7334 -42.2581 0.8897 2.0944 -1.8029

JOB |

Energies

Energy Value Units
SCF Done: -554.107550574 Eh

Energy Value Units
HF -554.1075506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2102 2.7215 0.6532 4.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7648 -32.7334 -42.2581 0.8897 2.0944 -1.8029

JOB |

Energies

Energy Value Units
SCF Done: -554.107550574 Eh

Energy Value Units
HF -554.1075506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2102 2.7215 0.6532 4.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7648 -32.7334 -42.2581 0.8897 2.0944 -1.8029

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -554.141504120 Eh

Energy Value Units
HF -554.1415041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2175 2.7019 0.6036 4.2446

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1755 -32.6532 -41.8981 0.8780 1.9764 -1.6561

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