GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498583
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: -783.548178420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5415 3.1954 0.7198 3.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8778 -60.1480 -62.3850 -3.9843 0.4392 2.0855

JOB |

Energies

Energy Value Units
SCF Done: -783.548178420 Eh
Zero-point correction 0.163823 Eh
Thermal correction to Energy 0.182573 Eh
Thermal correction to Enthalpy 0.183518 Eh
Thermal correction to Gibbs Free Energy 0.115441 Eh
Sum of electronic and zero-point Energies -783.384356 Eh
Sum of electronic and thermal Energies -783.365605 Eh
Sum of electronic and thermal Enthalpies -783.364661 Eh
Sum of electronic and thermal Free Energies -783.432738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5415 3.1954 0.7198 3.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8778 -60.1480 -62.3850 -3.9843 0.4392 2.0855

JOB |

Energies

Energy Value Units
SCF Done: -783.548178420 Eh

Energy Value Units
HF -783.5481784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5415 3.1954 0.7198 3.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8778 -60.1480 -62.3850 -3.9843 0.4392 2.0855

JOB |

Energies

Energy Value Units
SCF Done: -783.548178420 Eh

Energy Value Units
HF -783.5481784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5415 3.1954 0.7198 3.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8778 -60.1480 -62.3850 -3.9843 0.4392 2.0855

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.590776086 Eh

Energy Value Units
HF -783.5907761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5310 3.2094 0.6978 3.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6001 -59.5260 -61.7764 -3.6553 0.5070 1.9688

Report data Creative Commons License
This HTML file Creative Commons License