GENERAL INFO

Title: /15H2O/14H2OBF3OH/water CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496646
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H29BF3O15
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: -1 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: -1471.49776822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0279 -4.3856 0.1831 5.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9564 -177.5099 -151.9856 -15.6078 10.1455 -8.2719

JOB |

Energies

Energy Value Units
SCF Done: -1471.49776822 Eh
Zero-point correction 0.375729 Eh
Thermal correction to Energy 0.416380 Eh
Thermal correction to Enthalpy 0.417325 Eh
Thermal correction to Gibbs Free Energy 0.302872 Eh
Sum of electronic and zero-point Energies -1471.122039 Eh
Sum of electronic and thermal Energies -1471.081388 Eh
Sum of electronic and thermal Enthalpies -1471.080444 Eh
Sum of electronic and thermal Free Energies -1471.194896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0279 -4.3856 0.1831 5.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9564 -177.5099 -151.9856 -15.6078 10.1455 -8.2719

JOB |

Energies

Energy Value Units
SCF Done: -1471.49776822 Eh

Energy Value Units
HF -1471.4977682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0279 -4.3856 0.1831 5.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9564 -177.5099 -151.9856 -15.6078 10.1455 -8.2719

JOB |

Energies

Energy Value Units
SCF Done: -1471.49776822 Eh

Energy Value Units
HF -1471.4977682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0279 -4.3856 0.1831 5.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9564 -177.5099 -151.9856 -15.6078 10.1455 -8.2719

JOB |

Energies

Energy Value Units
SCF Done: -1471.55985554 Eh

Energy Value Units
HF -1471.5598555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1761 -4.3292 0.3295 5.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8535 -174.4270 -150.0801 -14.6466 9.4708 -7.7329

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