GENERAL INFO

Title: /21H2O/21-agua-BF3/Neutral/water CONF29
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495626
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: -1930.84996801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9095 -1.5754 -5.1510 6.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2260 -193.6186 -201.5984 29.5787 -18.9320 20.1597

JOB |

Energies

Energy Value Units
SCF Done: -1930.84996801 Eh
Zero-point correction 0.536055 Eh
Thermal correction to Energy 0.591174 Eh
Thermal correction to Enthalpy 0.592118 Eh
Thermal correction to Gibbs Free Energy 0.447259 Eh
Sum of electronic and zero-point Energies -1930.313913 Eh
Sum of electronic and thermal Energies -1930.258794 Eh
Sum of electronic and thermal Enthalpies -1930.257850 Eh
Sum of electronic and thermal Free Energies -1930.402709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9095 -1.5754 -5.1510 6.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2260 -193.6186 -201.5984 29.5788 -18.9319 20.1597

JOB |

Energies

Energy Value Units
SCF Done: -1930.84996801 Eh

Energy Value Units
HF -1930.849968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9095 -1.5754 -5.1510 6.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2260 -193.6186 -201.5984 29.5787 -18.9320 20.1597

JOB |

Energies

Energy Value Units
SCF Done: -1930.84996801 Eh

Energy Value Units
HF -1930.849968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9095 -1.5754 -5.1510 6.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2260 -193.6186 -201.5984 29.5787 -18.9320 20.1597

JOB |

Energies

Energy Value Units
SCF Done: -1930.92741063 Eh

Energy Value Units
HF -1930.9274106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6487 -1.5475 -4.5164 6.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1415 -189.8997 -198.5050 28.5904 -18.6782 19.2882

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