GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496408
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: -860.076093360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3332 -4.5111 0.5214 6.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0396 -67.8356 -65.2686 13.8685 11.6984 2.5186

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Energies

Energy Value Units
SCF Done: -860.076093360 Eh
Zero-point correction 0.185388 Eh
Thermal correction to Energy 0.205946 Eh
Thermal correction to Enthalpy 0.206890 Eh
Thermal correction to Gibbs Free Energy 0.136265 Eh
Sum of electronic and zero-point Energies -859.890705 Eh
Sum of electronic and thermal Energies -859.870147 Eh
Sum of electronic and thermal Enthalpies -859.869203 Eh
Sum of electronic and thermal Free Energies -859.939829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3332 -4.5110 0.5214 6.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0396 -67.8356 -65.2686 13.8685 11.6984 2.5186

JOB |

Energies

Energy Value Units
SCF Done: -860.076093360 Eh

Energy Value Units
HF -860.0760934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3332 -4.5110 0.5214 6.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0396 -67.8356 -65.2686 13.8685 11.6984 2.5186

JOB |

Energies

Energy Value Units
SCF Done: -860.076093360 Eh

Energy Value Units
HF -860.0760934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3332 -4.5110 0.5214 6.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0396 -67.8356 -65.2686 13.8685 11.6984 2.5186

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.116600344 Eh

Energy Value Units
HF -860.1166003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5619 -4.2638 0.6828 6.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2374 -67.0220 -64.4945 13.4986 11.3275 2.4759

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