GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496424
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: -860.075081748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6090 -0.3369 -2.7257 5.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4947 -67.8841 -73.7934 -19.1459 -2.6305 12.1992

JOB |

Energies

Energy Value Units
SCF Done: -860.075081748 Eh
Zero-point correction 0.185536 Eh
Thermal correction to Energy 0.205252 Eh
Thermal correction to Enthalpy 0.206196 Eh
Thermal correction to Gibbs Free Energy 0.138223 Eh
Sum of electronic and zero-point Energies -859.889545 Eh
Sum of electronic and thermal Energies -859.869830 Eh
Sum of electronic and thermal Enthalpies -859.868886 Eh
Sum of electronic and thermal Free Energies -859.936859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6090 -0.3369 -2.7257 5.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4947 -67.8841 -73.7934 -19.1459 -2.6305 12.1992

JOB |

Energies

Energy Value Units
SCF Done: -860.075081748 Eh

Energy Value Units
HF -860.0750817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6090 -0.3369 -2.7257 5.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4947 -67.8841 -73.7934 -19.1459 -2.6305 12.1992

JOB |

Energies

Energy Value Units
SCF Done: -860.075081748 Eh

Energy Value Units
HF -860.0750817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6090 -0.3369 -2.7257 5.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4947 -67.8841 -73.7934 -19.1459 -2.6305 12.1992

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.115645101 Eh

Energy Value Units
HF -860.1156451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6782 -0.0166 -2.7412 5.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7474 -66.9611 -72.9374 -18.6368 -2.4448 11.7244

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