GENERAL INFO

Title: /3H2O/3Agua-BF3/gas CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495962
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: -554.104858540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 3.0433 0.0524 3.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7745 -49.9712 -40.4858 -0.0126 0.0022 -0.3192

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Energies

Energy Value Units
SCF Done: -554.104858540 Eh
Zero-point correction 0.088334 Eh
Thermal correction to Energy 0.099446 Eh
Thermal correction to Enthalpy 0.100390 Eh
Thermal correction to Gibbs Free Energy 0.051503 Eh
Sum of electronic and zero-point Energies -554.016525 Eh
Sum of electronic and thermal Energies -554.005412 Eh
Sum of electronic and thermal Enthalpies -554.004468 Eh
Sum of electronic and thermal Free Energies -554.053356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 3.0433 0.0524 3.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7745 -49.9712 -40.4858 -0.0126 0.0022 -0.3192

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Energies

Energy Value Units
SCF Done: -554.104858540 Eh

Energy Value Units
HF -554.1048585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 3.0433 0.0524 3.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7745 -49.9712 -40.4858 -0.0126 0.0022 -0.3192

JOB |

Energies

Energy Value Units
SCF Done: -554.104858540 Eh

Energy Value Units
HF -554.1048585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 3.0433 0.0524 3.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7745 -49.9712 -40.4858 -0.0126 0.0022 -0.3192

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -554.138866651 Eh

Energy Value Units
HF -554.1388667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 3.1321 -0.0173 3.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0823 -49.0438 -40.2067 -0.0120 0.0021 -0.4175

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