GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498595
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: -783.550019745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3317 -0.2315 -0.0675 0.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8267 -67.1319 -50.6716 -7.5236 -1.6021 -5.6674

JOB |

Energies

Energy Value Units
SCF Done: -783.550019745 Eh
Zero-point correction 0.163510 Eh
Thermal correction to Energy 0.182125 Eh
Thermal correction to Enthalpy 0.183069 Eh
Thermal correction to Gibbs Free Energy 0.116056 Eh
Sum of electronic and zero-point Energies -783.386510 Eh
Sum of electronic and thermal Energies -783.367895 Eh
Sum of electronic and thermal Enthalpies -783.366951 Eh
Sum of electronic and thermal Free Energies -783.433964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3317 -0.2315 -0.0675 0.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8267 -67.1319 -50.6716 -7.5236 -1.6021 -5.6674

JOB |

Energies

Energy Value Units
SCF Done: -783.550019745 Eh

Energy Value Units
HF -783.5500197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3317 -0.2315 -0.0675 0.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8267 -67.1319 -50.6716 -7.5236 -1.6021 -5.6674

JOB |

Energies

Energy Value Units
SCF Done: -783.550019745 Eh

Energy Value Units
HF -783.5500197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3317 -0.2315 -0.0675 0.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8267 -67.1319 -50.6716 -7.5236 -1.6021 -5.6674

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.593038528 Eh

Energy Value Units
HF -783.5930385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2976 -0.4103 -0.1752 0.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1873 -66.1845 -50.6996 -7.0681 -1.5681 -5.3265

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