GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498623
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: -783.551983335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7638 -4.3074 0.3882 4.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9935 -59.5047 -62.6204 1.1059 4.2094 -5.0584

JOB |

Energies

Energy Value Units
SCF Done: -783.551983335 Eh
Zero-point correction 0.164951 Eh
Thermal correction to Energy 0.183008 Eh
Thermal correction to Enthalpy 0.183952 Eh
Thermal correction to Gibbs Free Energy 0.118763 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 -783.368031 Eh
Sum of electronic and thermal Free Energies -783.433220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7638 -4.3074 0.3882 4.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9935 -59.5047 -62.6204 1.1059 4.2094 -5.0584

JOB |

Energies

Energy Value Units
SCF Done: -783.551983335 Eh

Energy Value Units
HF -783.5519833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7638 -4.3074 0.3882 4.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9935 -59.5047 -62.6204 1.1059 4.2094 -5.0584

JOB |

Energies

Energy Value Units
SCF Done: -783.551983335 Eh

Energy Value Units
HF -783.5519833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7638 -4.3074 0.3882 4.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9935 -59.5047 -62.6204 1.1059 4.2094 -5.0584

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.594570270 Eh

Energy Value Units
HF -783.5945703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8161 -4.2097 0.2842 4.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8859 -58.9768 -61.9386 1.2404 3.9243 -4.8872

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