GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498589
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: -783.551983319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7697 4.3069 -0.3871 4.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9983 -59.5106 -62.6166 1.1037 4.2176 -5.0574

JOB |

Energies

Energy Value Units
SCF Done: -783.551983319 Eh
Zero-point correction 0.164952 Eh
Thermal correction to Energy 0.183007 Eh
Thermal correction to Enthalpy 0.183951 Eh
Thermal correction to Gibbs Free Energy 0.118765 Eh
Sum of electronic and zero-point Energies -783.387032 Eh
Sum of electronic and thermal Energies -783.368976 Eh
Sum of electronic and thermal Enthalpies -783.368032 Eh
Sum of electronic and thermal Free Energies -783.433218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7697 4.3069 -0.3871 4.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9983 -59.5106 -62.6166 1.1037 4.2176 -5.0574

JOB |

Energies

Energy Value Units
SCF Done: -783.551983319 Eh

Energy Value Units
HF -783.5519833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7697 4.3069 -0.3871 4.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9983 -59.5106 -62.6166 1.1037 4.2176 -5.0574

JOB |

Energies

Energy Value Units
SCF Done: -783.551983319 Eh

Energy Value Units
HF -783.5519833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7697 4.3069 -0.3871 4.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9983 -59.5106 -62.6166 1.1037 4.2176 -5.0574

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.594570883 Eh

Energy Value Units
HF -783.5945709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8217 4.2092 -0.2832 4.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8898 -58.9824 -61.9351 1.2387 3.9321 -4.8864

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