GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495770
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: -936.514372003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9412 0.9565 0.2708 4.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7919 -74.4456 -78.7214 6.5805 0.1390 -0.7176

JOB |

Energies

Energy Value Units
SCF Done: -936.514372003 Eh
Zero-point correction 0.216533 Eh
Thermal correction to Energy 0.239104 Eh
Thermal correction to Enthalpy 0.240049 Eh
Thermal correction to Gibbs Free Energy 0.165830 Eh
Sum of electronic and zero-point Energies -936.297839 Eh
Sum of electronic and thermal Energies -936.275268 Eh
Sum of electronic and thermal Enthalpies -936.274323 Eh
Sum of electronic and thermal Free Energies -936.348542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9412 0.9565 0.2708 4.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7919 -74.4456 -78.7214 6.5805 0.1390 -0.7176

JOB |

Energies

Energy Value Units
SCF Done: -936.514372003 Eh

Energy Value Units
HF -936.514372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9412 0.9565 0.2708 4.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7919 -74.4456 -78.7214 6.5805 0.1390 -0.7176

JOB |

Energies

Energy Value Units
SCF Done: -936.514372003 Eh

Energy Value Units
HF -936.514372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9412 0.9565 0.2708 4.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7919 -74.4456 -78.7214 6.5805 0.1390 -0.7176

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.561966123 Eh

Energy Value Units
HF -936.5619661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7755 1.1232 0.3722 3.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6168 -73.8564 -77.7348 6.3565 0.3486 -0.6631

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