GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF72
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498681
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: -783.549663555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3389 2.5718 0.4971 2.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8660 -63.5261 -57.4265 -4.5513 -1.1909 2.7377

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Energies

Energy Value Units
SCF Done: -783.549663555 Eh
Zero-point correction 0.163890 Eh
Thermal correction to Energy 0.182561 Eh
Thermal correction to Enthalpy 0.183505 Eh
Thermal correction to Gibbs Free Energy 0.115790 Eh
Sum of electronic and zero-point Energies -783.385774 Eh
Sum of electronic and thermal Energies -783.367103 Eh
Sum of electronic and thermal Enthalpies -783.366158 Eh
Sum of electronic and thermal Free Energies -783.433874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3389 2.5718 0.4971 2.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8660 -63.5261 -57.4265 -4.5513 -1.1909 2.7377

JOB |

Energies

Energy Value Units
SCF Done: -783.549663555 Eh

Energy Value Units
HF -783.5496636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3389 2.5718 0.4971 2.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8660 -63.5261 -57.4265 -4.5513 -1.1909 2.7377

JOB |

Energies

Energy Value Units
SCF Done: -783.549663555 Eh

Energy Value Units
HF -783.5496636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3389 2.5718 0.4971 2.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8660 -63.5261 -57.4265 -4.5513 -1.1909 2.7377

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.592117154 Eh

Energy Value Units
HF -783.5921172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3362 2.6336 0.5116 2.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4740 -62.7441 -57.0600 -4.2212 -0.9834 2.5441

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