GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495828
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: -936.561552278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5821 -1.5689 4.2209 8.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8439 -44.0980 -93.4136 10.0943 -10.4938 2.5510

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Energies

Energy Value Units
SCF Done: -936.561552278 Eh
Zero-point correction 0.210011 Eh
Thermal correction to Energy 0.233323 Eh
Thermal correction to Enthalpy 0.234267 Eh
Thermal correction to Gibbs Free Energy 0.158291 Eh
Sum of electronic and zero-point Energies -936.351541 Eh
Sum of electronic and thermal Energies -936.328230 Eh
Sum of electronic and thermal Enthalpies -936.327286 Eh
Sum of electronic and thermal Free Energies -936.403261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5821 -1.5689 4.2209 8.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8439 -44.0980 -93.4136 10.0943 -10.4938 2.5510

JOB |

Energies

Energy Value Units
SCF Done: -936.561552278 Eh

Energy Value Units
HF -936.5615523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5821 -1.5689 4.2209 8.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8439 -44.0980 -93.4136 10.0943 -10.4938 2.5510

JOB |

Energies

Energy Value Units
SCF Done: -936.561552278 Eh

Energy Value Units
HF -936.5615523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5821 -1.5689 4.2209 8.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8439 -44.0980 -93.4136 10.0943 -10.4938 2.5510

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.605120363 Eh

Energy Value Units
HF -936.6051204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5781 -1.4372 3.9362 8.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0877 -44.0398 -92.0157 9.9191 -10.2513 2.3997

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