GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF57
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498665
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: -783.549128221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5695 2.7688 1.7360 3.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5632 -59.1804 -60.3482 -0.5562 -3.4191 -3.3464

JOB |

Energies

Energy Value Units
SCF Done: -783.549128221 Eh
Zero-point correction 0.163929 Eh
Thermal correction to Energy 0.182596 Eh
Thermal correction to Enthalpy 0.183540 Eh
Thermal correction to Gibbs Free Energy 0.115859 Eh
Sum of electronic and zero-point Energies -783.385199 Eh
Sum of electronic and thermal Energies -783.366532 Eh
Sum of electronic and thermal Enthalpies -783.365588 Eh
Sum of electronic and thermal Free Energies -783.433269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5695 2.7688 1.7360 3.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5632 -59.1804 -60.3482 -0.5562 -3.4191 -3.3464

JOB |

Energies

Energy Value Units
SCF Done: -783.549128221 Eh

Energy Value Units
HF -783.5491282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5695 2.7688 1.7360 3.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5632 -59.1804 -60.3482 -0.5562 -3.4191 -3.3464

JOB |

Energies

Energy Value Units
SCF Done: -783.549128221 Eh

Energy Value Units
HF -783.5491282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5695 2.7688 1.7360 3.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5632 -59.1804 -60.3482 -0.5562 -3.4191 -3.3464

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.591798508 Eh

Energy Value Units
HF -783.5917985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5579 2.8263 1.6569 3.3233

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8393 -58.6113 -59.8058 -0.6501 -3.2653 -3.1877

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