GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF49
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498655
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: -783.549377105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1668 -0.0039 -0.6519 1.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0712 -57.0457 -63.8671 4.3061 3.2093 -1.5788

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Energies

Energy Value Units
SCF Done: -783.549377105 Eh
Zero-point correction 0.164140 Eh
Thermal correction to Energy 0.182608 Eh
Thermal correction to Enthalpy 0.183552 Eh
Thermal correction to Gibbs Free Energy 0.116651 Eh
Sum of electronic and zero-point Energies -783.385237 Eh
Sum of electronic and thermal Energies -783.366769 Eh
Sum of electronic and thermal Enthalpies -783.365825 Eh
Sum of electronic and thermal Free Energies -783.432726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1668 -0.0039 -0.6519 1.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0712 -57.0457 -63.8671 4.3061 3.2093 -1.5788

JOB |

Energies

Energy Value Units
SCF Done: -783.549377105 Eh

Energy Value Units
HF -783.5493771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1668 -0.0039 -0.6519 1.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0712 -57.0457 -63.8671 4.3061 3.2093 -1.5788

JOB |

Energies

Energy Value Units
SCF Done: -783.549377105 Eh

Energy Value Units
HF -783.5493771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1668 -0.0039 -0.6519 1.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0712 -57.0457 -63.8671 4.3061 3.2093 -1.5788

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.592359036 Eh

Energy Value Units
HF -783.592359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1545 0.2244 -0.6450 1.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5225 -56.5976 -63.2601 4.0489 3.1202 -1.5072

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