GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF81
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498058
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18BF3O9
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: -1013.04377314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4321 1.0072 5.5619 10.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1408 -91.6924 -67.9406 16.0389 8.0542 -10.7120

JOB |

Energies

Energy Value Units
SCF Done: -1013.04377314 Eh
Zero-point correction 0.234620 Eh
Thermal correction to Energy 0.260371 Eh
Thermal correction to Enthalpy 0.261316 Eh
Thermal correction to Gibbs Free Energy 0.178950 Eh
Sum of electronic and zero-point Energies -1012.809154 Eh
Sum of electronic and thermal Energies -1012.783402 Eh
Sum of electronic and thermal Enthalpies -1012.782458 Eh
Sum of electronic and thermal Free Energies -1012.864823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4321 1.0072 5.5619 10.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1408 -91.6924 -67.9406 16.0389 8.0542 -10.7120

JOB |

Energies

Energy Value Units
SCF Done: -1013.04377314 Eh

Energy Value Units
HF -1013.0437731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4321 1.0072 5.5619 10.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1408 -91.6924 -67.9406 16.0389 8.0542 -10.7120

JOB |

Energies

Energy Value Units
SCF Done: -1013.04377314 Eh

Energy Value Units
HF -1013.0437731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4321 1.0072 5.5619 10.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1408 -91.6924 -67.9406 16.0389 8.0542 -10.7120

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1013.09014922 Eh

Energy Value Units
HF -1013.0901492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3874 1.1408 5.2909 10.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2365 -90.4052 -67.3899 15.7195 7.6688 -10.3537

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