GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495856
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -936.555153059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1798 5.8650 4.2377 7.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0605 -74.9943 -71.0590 2.5024 5.0552 11.2599

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Energies

Energy Value Units
SCF Done: -936.555153059 Eh
Zero-point correction 0.208766 Eh
Thermal correction to Energy 0.233037 Eh
Thermal correction to Enthalpy 0.233981 Eh
Thermal correction to Gibbs Free Energy 0.154655 Eh
Sum of electronic and zero-point Energies -936.346387 Eh
Sum of electronic and thermal Energies -936.322116 Eh
Sum of electronic and thermal Enthalpies -936.321172 Eh
Sum of electronic and thermal Free Energies -936.400498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1798 5.8650 4.2377 7.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0605 -74.9943 -71.0590 2.5024 5.0552 11.2599

JOB |

Energies

Energy Value Units
SCF Done: -936.555153059 Eh

Energy Value Units
HF -936.5551531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1798 5.8650 4.2377 7.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0605 -74.9943 -71.0590 2.5024 5.0552 11.2599

JOB |

Energies

Energy Value Units
SCF Done: -936.555153059 Eh

Energy Value Units
HF -936.5551531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1798 5.8650 4.2377 7.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0605 -74.9943 -71.0590 2.5024 5.0552 11.2599

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.599343743 Eh

Energy Value Units
HF -936.5993437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1502 5.8302 3.9409 7.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2353 -74.3293 -70.4208 2.3391 4.8157 11.0095

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