GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495818
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
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: -936.514954259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2185 1.0997 2.0382 3.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0634 -61.7129 -78.1070 1.7690 0.0955 -6.6454

JOB |

Energies

Energy Value Units
SCF Done: -936.514954259 Eh
Zero-point correction 0.216455 Eh
Thermal correction to Energy 0.238977 Eh
Thermal correction to Enthalpy 0.239921 Eh
Thermal correction to Gibbs Free Energy 0.165829 Eh
Sum of electronic and zero-point Energies -936.298499 Eh
Sum of electronic and thermal Energies -936.275977 Eh
Sum of electronic and thermal Enthalpies -936.275033 Eh
Sum of electronic and thermal Free Energies -936.349125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2185 1.0997 2.0382 3.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0634 -61.7129 -78.1070 1.7690 0.0955 -6.6454

JOB |

Energies

Energy Value Units
SCF Done: -936.514954259 Eh

Energy Value Units
HF -936.5149543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2185 1.0997 2.0382 3.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0634 -61.7129 -78.1070 1.7690 0.0955 -6.6454

JOB |

Energies

Energy Value Units
SCF Done: -936.514954259 Eh

Energy Value Units
HF -936.5149543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2185 1.0997 2.0382 3.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0634 -61.7129 -78.1070 1.7690 0.0955 -6.6454

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.562669856 Eh

Energy Value Units
HF -936.5626699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2743 1.1339 1.9276 3.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5265 -61.4000 -77.1692 2.0041 0.1083 -6.2981

Report data Creative Commons License
This HTML file Creative Commons License