GENERAL INFO

Title: /15H2O/15-agua-BF3/water CONF92
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496698
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H30BF3O15
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: -1471.94577767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4981 -3.5110 4.9294 6.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2941 -129.7768 -127.2709 6.5177 2.1510 12.4942

JOB |

Energies

Energy Value Units
SCF Done: -1471.94577767 Eh
Zero-point correction 0.384001 Eh
Thermal correction to Energy 0.424799 Eh
Thermal correction to Enthalpy 0.425744 Eh
Thermal correction to Gibbs Free Energy 0.309878 Eh
Sum of electronic and zero-point Energies -1471.561777 Eh
Sum of electronic and thermal Energies -1471.520978 Eh
Sum of electronic and thermal Enthalpies -1471.520034 Eh
Sum of electronic and thermal Free Energies -1471.635900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4981 -3.5110 4.9294 6.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2941 -129.7768 -127.2709 6.5177 2.1510 12.4942

JOB |

Energies

Energy Value Units
SCF Done: -1471.94577767 Eh

Energy Value Units
HF -1471.9457777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4981 -3.5110 4.9294 6.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2941 -129.7768 -127.2709 6.5177 2.1510 12.4942

JOB |

Energies

Energy Value Units
SCF Done: -1471.94577767 Eh

Energy Value Units
HF -1471.9457777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4981 -3.5110 4.9294 6.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2941 -129.7768 -127.2709 6.5177 2.1510 12.4942

JOB |

Energies

Energy Value Units
SCF Done: -1472.00705295 Eh

Energy Value Units
HF -1472.0070529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4887 -3.2586 5.0551 6.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8837 -127.5723 -125.7590 6.2609 2.3773 12.2986

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