GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496362
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: -860.072451852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1836 -0.7273 0.0636 4.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8938 -82.4294 -61.2318 14.9311 -2.7461 12.2024

JOB |

Energies

Energy Value Units
SCF Done: -860.072451852 Eh
Zero-point correction 0.185531 Eh
Thermal correction to Energy 0.206400 Eh
Thermal correction to Enthalpy 0.207344 Eh
Thermal correction to Gibbs Free Energy 0.135836 Eh
Sum of electronic and zero-point Energies -859.886921 Eh
Sum of electronic and thermal Energies -859.866052 Eh
Sum of electronic and thermal Enthalpies -859.865108 Eh
Sum of electronic and thermal Free Energies -859.936616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1836 -0.7273 0.0636 4.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8938 -82.4294 -61.2318 14.9312 -2.7461 12.2024

JOB |

Energies

Energy Value Units
SCF Done: -860.072451852 Eh

Energy Value Units
HF -860.0724519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1836 -0.7273 0.0636 4.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8938 -82.4294 -61.2318 14.9311 -2.7461 12.2024

JOB |

Energies

Energy Value Units
SCF Done: -860.072451852 Eh

Energy Value Units
HF -860.0724519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1836 -0.7273 0.0636 4.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8938 -82.4294 -61.2318 14.9311 -2.7461 12.2024

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.113399688 Eh

Energy Value Units
HF -860.1133997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4311 -0.4955 -0.0896 4.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0077 -81.1112 -60.6752 14.6408 -2.6211 11.7836

Report data Creative Commons License
This HTML file Creative Commons License