GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF67
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496596
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: -860.028654978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4220 0.3078 -0.4016 1.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3072 -72.8740 -74.2649 -4.1804 -8.1672 4.1533

JOB |

Energies

Energy Value Units
SCF Done: -860.028654978 Eh
Zero-point correction 0.190355 Eh
Thermal correction to Energy 0.210261 Eh
Thermal correction to Enthalpy 0.211205 Eh
Thermal correction to Gibbs Free Energy 0.142091 Eh
Sum of electronic and zero-point Energies -859.838300 Eh
Sum of electronic and thermal Energies -859.818394 Eh
Sum of electronic and thermal Enthalpies -859.817450 Eh
Sum of electronic and thermal Free Energies -859.886564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4220 0.3078 -0.4016 1.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3072 -72.8740 -74.2649 -4.1804 -8.1672 4.1533

JOB |

Energies

Energy Value Units
SCF Done: -860.028654978 Eh

Energy Value Units
HF -860.028655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4220 0.3078 -0.4016 1.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3072 -72.8740 -74.2649 -4.1804 -8.1672 4.1533

JOB |

Energies

Energy Value Units
SCF Done: -860.028654978 Eh

Energy Value Units
HF -860.028655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4220 0.3078 -0.4016 1.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3072 -72.8740 -74.2649 -4.1804 -8.1672 4.1533

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.073471390 Eh

Energy Value Units
HF -860.0734714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4913 0.0803 -0.3726 1.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5669 -71.6289 -73.3197 -4.1773 -7.6159 3.9404

Report data Creative Commons License
This HTML file Creative Commons License