GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF78
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496490
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.073144721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1399 -3.1117 0.2630 3.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4719 -83.6167 -61.6183 -10.1740 -14.8532 -17.0086

JOB |

Energies

Energy Value Units
SCF Done: -860.073144721 Eh
Zero-point correction 0.185830 Eh
Thermal correction to Energy 0.206509 Eh
Thermal correction to Enthalpy 0.207453 Eh
Thermal correction to Gibbs Free Energy 0.135992 Eh
Sum of electronic and zero-point Energies -859.887315 Eh
Sum of electronic and thermal Energies -859.866636 Eh
Sum of electronic and thermal Enthalpies -859.865691 Eh
Sum of electronic and thermal Free Energies -859.937153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1399 -3.1117 0.2630 3.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4719 -83.6167 -61.6183 -10.1740 -14.8532 -17.0086

JOB |

Energies

Energy Value Units
SCF Done: -860.073144721 Eh

Energy Value Units
HF -860.0731447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1399 -3.1117 0.2630 3.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4719 -83.6167 -61.6183 -10.1740 -14.8532 -17.0086

JOB |

Energies

Energy Value Units
SCF Done: -860.073144721 Eh

Energy Value Units
HF -860.0731447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1399 -3.1117 0.2630 3.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4719 -83.6167 -61.6183 -10.1740 -14.8532 -17.0086

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.113931744 Eh

Energy Value Units
HF -860.1139317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1393 -3.4129 0.0413 3.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2608 -82.4850 -61.1612 -10.0121 -14.3125 -16.4088

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