GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498627
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: -783.549106619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8975 -0.2665 -3.0555 3.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7341 -50.9589 -62.5387 -7.9182 -0.6541 3.3476

JOB |

Energies

Energy Value Units
SCF Done: -783.549106619 Eh
Zero-point correction 0.164053 Eh
Thermal correction to Energy 0.182497 Eh
Thermal correction to Enthalpy 0.183441 Eh
Thermal correction to Gibbs Free Energy 0.116738 Eh
Sum of electronic and zero-point Energies -783.385053 Eh
Sum of electronic and thermal Energies -783.366610 Eh
Sum of electronic and thermal Enthalpies -783.365666 Eh
Sum of electronic and thermal Free Energies -783.432368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8975 -0.2665 -3.0555 3.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7341 -50.9589 -62.5387 -7.9182 -0.6541 3.3476

JOB |

Energies

Energy Value Units
SCF Done: -783.549106619 Eh

Energy Value Units
HF -783.5491066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8975 -0.2665 -3.0555 3.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7341 -50.9589 -62.5387 -7.9182 -0.6541 3.3476

JOB |

Energies

Energy Value Units
SCF Done: -783.549106619 Eh

Energy Value Units
HF -783.5491066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8975 -0.2665 -3.0555 3.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7341 -50.9589 -62.5387 -7.9182 -0.6541 3.3476

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.592226224 Eh

Energy Value Units
HF -783.5922262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8234 -0.0306 -2.9795 3.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4224 -50.8461 -61.9299 -7.4564 -0.6083 3.2217

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