GENERAL INFO

Title: /21H2O/21-agua-BF3/Neutral/water CONF68
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495638
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: -1930.85062964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1737 -4.9885 2.8892 5.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0481 -149.0288 -203.8393 -1.7836 8.6151 -25.6111

JOB |

Energies

Energy Value Units
SCF Done: -1930.85062964 Eh
Zero-point correction 0.536015 Eh
Thermal correction to Energy 0.590772 Eh
Thermal correction to Enthalpy 0.591717 Eh
Thermal correction to Gibbs Free Energy 0.447501 Eh
Sum of electronic and zero-point Energies -1930.314615 Eh
Sum of electronic and thermal Energies -1930.259857 Eh
Sum of electronic and thermal Enthalpies -1930.258913 Eh
Sum of electronic and thermal Free Energies -1930.403129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1737 -4.9885 2.8892 5.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0481 -149.0288 -203.8393 -1.7836 8.6151 -25.6111

JOB |

Energies

Energy Value Units
SCF Done: -1930.85062964 Eh

Energy Value Units
HF -1930.8506296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1737 -4.9885 2.8892 5.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0481 -149.0288 -203.8393 -1.7836 8.6151 -25.6111

JOB |

Energies

Energy Value Units
SCF Done: -1930.85062964 Eh

Energy Value Units
HF -1930.8506296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1737 -4.9885 2.8892 5.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0481 -149.0288 -203.8393 -1.7836 8.6151 -25.6111

JOB |

Energies

Energy Value Units
SCF Done: -1930.92753030 Eh

Energy Value Units
HF -1930.9275303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4172 -4.5127 3.2177 5.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7329 -147.7390 -200.6512 -1.8473 8.5068 -25.4006

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