GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498085
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: -1012.99471880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1282 -2.2831 4.5501 6.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1701 -82.3845 -71.1876 -11.1424 2.4839 5.3007

JOB |

Energies

Energy Value Units
SCF Done: -1012.99471880 Eh
Zero-point correction 0.242645 Eh
Thermal correction to Energy 0.267390 Eh
Thermal correction to Enthalpy 0.268335 Eh
Thermal correction to Gibbs Free Energy 0.188396 Eh
Sum of electronic and zero-point Energies -1012.752074 Eh
Sum of electronic and thermal Energies -1012.727328 Eh
Sum of electronic and thermal Enthalpies -1012.726384 Eh
Sum of electronic and thermal Free Energies -1012.806323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1282 -2.2831 4.5501 6.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1700 -82.3845 -71.1876 -11.1424 2.4839 5.3007

JOB |

Energies

Energy Value Units
SCF Done: -1012.99471880 Eh

Energy Value Units
HF -1012.9947188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1282 -2.2831 4.5501 6.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1701 -82.3845 -71.1876 -11.1424 2.4839 5.3007

JOB |

Energies

Energy Value Units
SCF Done: -1012.99471880 Eh

Energy Value Units
HF -1012.9947188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1282 -2.2831 4.5501 6.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1701 -82.3845 -71.1876 -11.1424 2.4839 5.3007

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04479845 Eh

Energy Value Units
HF -1013.0447984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1501 -2.2995 4.2608 6.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5895 -81.3793 -70.6940 -10.9412 2.4605 5.0275

Report data Creative Commons License
This HTML file Creative Commons License