GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496474
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.029646265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5857 0.6619 -0.0035 0.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5894 -63.2211 -67.7158 -1.4139 -0.3475 -1.7384

JOB |

Energies

Energy Value Units
SCF Done: -860.029646265 Eh
Zero-point correction 0.189635 Eh
Thermal correction to Energy 0.209961 Eh
Thermal correction to Enthalpy 0.210905 Eh
Thermal correction to Gibbs Free Energy 0.140760 Eh
Sum of electronic and zero-point Energies -859.840011 Eh
Sum of electronic and thermal Energies -859.819685 Eh
Sum of electronic and thermal Enthalpies -859.818741 Eh
Sum of electronic and thermal Free Energies -859.888886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5857 0.6619 -0.0035 0.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5894 -63.2211 -67.7158 -1.4139 -0.3475 -1.7384

JOB |

Energies

Energy Value Units
SCF Done: -860.029646265 Eh

Energy Value Units
HF -860.0296463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5857 0.6619 -0.0035 0.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5894 -63.2211 -67.7158 -1.4139 -0.3475 -1.7384

JOB |

Energies

Energy Value Units
SCF Done: -860.029646265 Eh

Energy Value Units
HF -860.0296463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5857 0.6619 -0.0035 0.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5894 -63.2211 -67.7158 -1.4139 -0.3475 -1.7384

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.074281171 Eh

Energy Value Units
HF -860.0742812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5364 0.9208 0.0872 1.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9360 -62.6590 -67.1762 -1.2650 -0.3511 -1.5821

Report data Creative Commons License
This HTML file Creative Commons License