GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498038
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18BF3O9
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: -1012.99540099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6086 -0.1526 3.0182 4.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7989 -74.4810 -89.4641 13.0352 -11.8546 1.8403

JOB |

Energies

Energy Value Units
SCF Done: -1012.99540099 Eh
Zero-point correction 0.243073 Eh
Thermal correction to Energy 0.267660 Eh
Thermal correction to Enthalpy 0.268604 Eh
Thermal correction to Gibbs Free Energy 0.190129 Eh
Sum of electronic and zero-point Energies -1012.752328 Eh
Sum of electronic and thermal Energies -1012.727741 Eh
Sum of electronic and thermal Enthalpies -1012.726797 Eh
Sum of electronic and thermal Free Energies -1012.805272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6086 -0.1526 3.0182 4.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7989 -74.4810 -89.4641 13.0352 -11.8546 1.8403

JOB |

Energies

Energy Value Units
SCF Done: -1012.99540099 Eh

Energy Value Units
HF -1012.995401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6086 -0.1526 3.0182 4.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7989 -74.4810 -89.4641 13.0352 -11.8546 1.8403

JOB |

Energies

Energy Value Units
SCF Done: -1012.99540099 Eh

Energy Value Units
HF -1012.995401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6086 -0.1526 3.0182 4.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7989 -74.4810 -89.4641 13.0352 -11.8546 1.8403

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04571740 Eh

Energy Value Units
HF -1013.0457174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4897 0.0407 2.9591 4.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2580 -74.0495 -88.2343 12.7338 -11.0609 1.6891

Report data Creative Commons License
This HTML file Creative Commons License