GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495788
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: -936.512550055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9932 0.6259 -0.8023 4.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0822 -73.4498 -78.1821 8.6145 -1.7919 3.8710

JOB |

Energies

Energy Value Units
SCF Done: -936.512550055 Eh
Zero-point correction 0.216466 Eh
Thermal correction to Energy 0.239121 Eh
Thermal correction to Enthalpy 0.240065 Eh
Thermal correction to Gibbs Free Energy 0.165302 Eh
Sum of electronic and zero-point Energies -936.296084 Eh
Sum of electronic and thermal Energies -936.273429 Eh
Sum of electronic and thermal Enthalpies -936.272485 Eh
Sum of electronic and thermal Free Energies -936.347248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9932 0.6259 -0.8023 4.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0822 -73.4498 -78.1821 8.6145 -1.7919 3.8710

JOB |

Energies

Energy Value Units
SCF Done: -936.512550055 Eh

Energy Value Units
HF -936.5125501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9932 0.6259 -0.8023 4.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0822 -73.4498 -78.1821 8.6145 -1.7919 3.8710

JOB |

Energies

Energy Value Units
SCF Done: -936.512550055 Eh

Energy Value Units
HF -936.5125501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9932 0.6259 -0.8023 4.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0822 -73.4498 -78.1821 8.6145 -1.7919 3.8710

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.560725228 Eh

Energy Value Units
HF -936.5607252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8390 0.7905 -0.6408 3.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8913 -72.8141 -77.1982 8.4266 -1.6787 3.5302

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