GENERAL INFO

Title: /21H2O/21-agua-BF3/Neutral/water CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495620
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: -1930.85173147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3884 -2.0130 2.1360 3.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1703 -157.8681 -224.7221 21.0859 -0.5682 -3.4751

JOB |

Energies

Energy Value Units
SCF Done: -1930.85173147 Eh
Zero-point correction 0.538412 Eh
Thermal correction to Energy 0.592873 Eh
Thermal correction to Enthalpy 0.593817 Eh
Thermal correction to Gibbs Free Energy 0.451539 Eh
Sum of electronic and zero-point Energies -1930.313319 Eh
Sum of electronic and thermal Energies -1930.258858 Eh
Sum of electronic and thermal Enthalpies -1930.257914 Eh
Sum of electronic and thermal Free Energies -1930.400192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3884 -2.0130 2.1360 3.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1703 -157.8681 -224.7221 21.0859 -0.5682 -3.4751

JOB |

Energies

Energy Value Units
SCF Done: -1930.85173147 Eh

Energy Value Units
HF -1930.8517315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3884 -2.0130 2.1360 3.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1703 -157.8681 -224.7221 21.0859 -0.5682 -3.4751

JOB |

Energies

Energy Value Units
SCF Done: -1930.85173147 Eh

Energy Value Units
HF -1930.8517315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3884 -2.0130 2.1360 3.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1703 -157.8681 -224.7221 21.0859 -0.5682 -3.4751

JOB |

Energies

Energy Value Units
SCF Done: -1930.92940200 Eh

Energy Value Units
HF -1930.929402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5484 -1.9785 2.5458 3.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0987 -155.3163 -220.7870 20.3475 -0.3756 -3.2014

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