GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF59
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498667
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: -783.549530531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7821 0.6716 0.8436 2.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8221 -53.6366 -60.6571 -1.8474 0.4838 -4.9893

JOB |

Energies

Energy Value Units
SCF Done: -783.549530531 Eh
Zero-point correction 0.164089 Eh
Thermal correction to Energy 0.182506 Eh
Thermal correction to Enthalpy 0.183450 Eh
Thermal correction to Gibbs Free Energy 0.117044 Eh
Sum of electronic and zero-point Energies -783.385441 Eh
Sum of electronic and thermal Energies -783.367024 Eh
Sum of electronic and thermal Enthalpies -783.366080 Eh
Sum of electronic and thermal Free Energies -783.432487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7821 0.6716 0.8435 2.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8221 -53.6366 -60.6571 -1.8474 0.4838 -4.9893

JOB |

Energies

Energy Value Units
SCF Done: -783.549530531 Eh

Energy Value Units
HF -783.5495305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7821 0.6716 0.8436 2.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8221 -53.6366 -60.6571 -1.8474 0.4838 -4.9893

JOB |

Energies

Energy Value Units
SCF Done: -783.549530531 Eh

Energy Value Units
HF -783.5495305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7821 0.6716 0.8436 2.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8221 -53.6366 -60.6571 -1.8474 0.4838 -4.9893

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.592401324 Eh

Energy Value Units
HF -783.5924013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7068 0.8298 0.9249 2.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9425 -53.4010 -60.1468 -1.6894 0.4418 -4.7169

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