GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495840
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: -936.558560355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1705 2.0183 3.7339 8.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8471 -65.9136 -80.3737 -12.0076 4.9232 -12.8697

JOB |

Energies

Energy Value Units
SCF Done: -936.558560355 Eh
Zero-point correction 0.208074 Eh
Thermal correction to Energy 0.230687 Eh
Thermal correction to Enthalpy 0.231632 Eh
Thermal correction to Gibbs Free Energy 0.156997 Eh
Sum of electronic and zero-point Energies -936.350486 Eh
Sum of electronic and thermal Energies -936.327873 Eh
Sum of electronic and thermal Enthalpies -936.326929 Eh
Sum of electronic and thermal Free Energies -936.401563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1705 2.0183 3.7339 8.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8471 -65.9136 -80.3737 -12.0076 4.9232 -12.8697

JOB |

Energies

Energy Value Units
SCF Done: -936.558560355 Eh

Energy Value Units
HF -936.5585604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1705 2.0183 3.7339 8.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8471 -65.9136 -80.3737 -12.0076 4.9232 -12.8697

JOB |

Energies

Energy Value Units
SCF Done: -936.558560355 Eh

Energy Value Units
HF -936.5585604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1705 2.0183 3.7339 8.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8471 -65.9136 -80.3737 -12.0076 4.9232 -12.8697

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.602203168 Eh

Energy Value Units
HF -936.6022032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2273 2.0670 3.6585 8.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3424 -65.3443 -79.4577 -12.0886 4.7764 -12.4702

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