GENERAL INFO

Title: /21H2O/21-agua-BF3/Neutral/water CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495624
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: -1930.85146819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5499 -1.3829 1.0318 2.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0219 -160.4934 -225.3612 19.0892 2.1360 0.1328

JOB |

Energies

Energy Value Units
SCF Done: -1930.85146819 Eh
Zero-point correction 0.537950 Eh
Thermal correction to Energy 0.592541 Eh
Thermal correction to Enthalpy 0.593485 Eh
Thermal correction to Gibbs Free Energy 0.451147 Eh
Sum of electronic and zero-point Energies -1930.313518 Eh
Sum of electronic and thermal Energies -1930.258927 Eh
Sum of electronic and thermal Enthalpies -1930.257983 Eh
Sum of electronic and thermal Free Energies -1930.400322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5499 -1.3829 1.0318 2.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0219 -160.4934 -225.3612 19.0892 2.1360 0.1328

JOB |

Energies

Energy Value Units
SCF Done: -1930.85146819 Eh

Energy Value Units
HF -1930.8514682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5499 -1.3829 1.0318 2.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0219 -160.4934 -225.3612 19.0892 2.1360 0.1328

JOB |

Energies

Energy Value Units
SCF Done: -1930.85146819 Eh

Energy Value Units
HF -1930.8514682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5499 -1.3829 1.0318 2.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0219 -160.4934 -225.3612 19.0892 2.1360 0.1328

JOB |

Energies

Energy Value Units
SCF Done: -1930.92962822 Eh

Energy Value Units
HF -1930.9296282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7399 -1.3575 1.4670 2.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7907 -157.7847 -221.3667 18.3942 2.1622 0.2630

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