GENERAL INFO

Title: /15H2O/15-agua-BF3/water CONF90
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496696
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: -1471.94528157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5452 -1.5846 -2.5354 3.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3029 -143.3060 -124.8446 -6.5075 -4.9478 -6.3070

JOB |

Energies

Energy Value Units
SCF Done: -1471.94528157 Eh
Zero-point correction 0.384499 Eh
Thermal correction to Energy 0.425216 Eh
Thermal correction to Enthalpy 0.426160 Eh
Thermal correction to Gibbs Free Energy 0.310811 Eh
Sum of electronic and zero-point Energies -1471.560782 Eh
Sum of electronic and thermal Energies -1471.520066 Eh
Sum of electronic and thermal Enthalpies -1471.519122 Eh
Sum of electronic and thermal Free Energies -1471.634471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5452 -1.5846 -2.5354 3.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3029 -143.3060 -124.8446 -6.5075 -4.9478 -6.3070

JOB |

Energies

Energy Value Units
SCF Done: -1471.94528157 Eh

Energy Value Units
HF -1471.9452816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5452 -1.5846 -2.5354 3.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3029 -143.3060 -124.8446 -6.5075 -4.9478 -6.3070

JOB |

Energies

Energy Value Units
SCF Done: -1471.94528157 Eh

Energy Value Units
HF -1471.9452816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5452 -1.5846 -2.5354 3.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3029 -143.3060 -124.8446 -6.5075 -4.9478 -6.3070

JOB |

Energies

Energy Value Units
SCF Done: -1472.00691183 Eh

Energy Value Units
HF -1472.0069118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3330 -1.1487 -2.4066 3.5431

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4832 -141.8606 -122.6765 -6.1017 -5.2533 -5.8101

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