GENERAL INFO

Title: /21H2O/21-agua-BF3/Neutral/water CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495628
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H42BF3O21
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: -1930.85146841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5473 -1.3612 1.0399 2.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9455 -160.6717 -225.3820 19.0897 2.1182 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -1930.85146841 Eh
Zero-point correction 0.537901 Eh
Thermal correction to Energy 0.592517 Eh
Thermal correction to Enthalpy 0.593462 Eh
Thermal correction to Gibbs Free Energy 0.450935 Eh
Sum of electronic and zero-point Energies -1930.313568 Eh
Sum of electronic and thermal Energies -1930.258951 Eh
Sum of electronic and thermal Enthalpies -1930.258007 Eh
Sum of electronic and thermal Free Energies -1930.400534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5473 -1.3612 1.0399 2.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9455 -160.6717 -225.3820 19.0897 2.1182 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -1930.85146841 Eh

Energy Value Units
HF -1930.8514684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5473 -1.3612 1.0399 2.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9455 -160.6717 -225.3820 19.0897 2.1182 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -1930.85146841 Eh

Energy Value Units
HF -1930.8514684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5473 -1.3612 1.0399 2.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9455 -160.6717 -225.3820 19.0897 2.1182 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -1930.92963081 Eh

Energy Value Units
HF -1930.9296308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7383 -1.3369 1.4749 2.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7196 -157.9556 -221.3854 18.3941 2.1439 0.1476

Report data Creative Commons License
This HTML file Creative Commons License