GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF53
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496444
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: -860.075003041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4242 2.6193 -0.1957 6.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8766 -63.3609 -75.4226 20.8838 0.9961 6.1907

JOB |

Energies

Energy Value Units
SCF Done: -860.075003041 Eh
Zero-point correction 0.186061 Eh
Thermal correction to Energy 0.206489 Eh
Thermal correction to Enthalpy 0.207433 Eh
Thermal correction to Gibbs Free Energy 0.137385 Eh
Sum of electronic and zero-point Energies -859.888942 Eh
Sum of electronic and thermal Energies -859.868514 Eh
Sum of electronic and thermal Enthalpies -859.867570 Eh
Sum of electronic and thermal Free Energies -859.937618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4242 2.6193 -0.1957 6.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8766 -63.3609 -75.4226 20.8837 0.9961 6.1907

JOB |

Energies

Energy Value Units
SCF Done: -860.075003041 Eh

Energy Value Units
HF -860.075003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4242 2.6193 -0.1957 6.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8766 -63.3609 -75.4226 20.8838 0.9961 6.1907

JOB |

Energies

Energy Value Units
SCF Done: -860.075003041 Eh

Energy Value Units
HF -860.075003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4242 2.6193 -0.1957 6.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8766 -63.3609 -75.4226 20.8838 0.9961 6.1907

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.115455690 Eh

Energy Value Units
HF -860.1154557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5188 2.3015 -0.1136 6.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2790 -62.5542 -74.4809 20.2100 0.9871 5.9824

Report data Creative Commons License
This HTML file Creative Commons License