GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497977
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: -1013.04181178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2797 5.5481 2.8582 6.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8545 -78.4652 -102.4931 7.9237 5.3385 -2.7592

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Energies

Energy Value Units
SCF Done: -1013.04181178 Eh
Zero-point correction 0.234254 Eh
Thermal correction to Energy 0.259627 Eh
Thermal correction to Enthalpy 0.260572 Eh
Thermal correction to Gibbs Free Energy 0.180551 Eh
Sum of electronic and zero-point Energies -1012.807557 Eh
Sum of electronic and thermal Energies -1012.782184 Eh
Sum of electronic and thermal Enthalpies -1012.781240 Eh
Sum of electronic and thermal Free Energies -1012.861261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2797 5.5481 2.8582 6.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8545 -78.4651 -102.4931 7.9237 5.3385 -2.7592

JOB |

Energies

Energy Value Units
SCF Done: -1013.04181178 Eh

Energy Value Units
HF -1013.0418118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2797 5.5481 2.8582 6.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8545 -78.4652 -102.4931 7.9237 5.3385 -2.7592

JOB |

Energies

Energy Value Units
SCF Done: -1013.04181178 Eh

Energy Value Units
HF -1013.0418118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2797 5.5481 2.8582 6.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8545 -78.4652 -102.4931 7.9237 5.3385 -2.7592

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.08814669 Eh

Energy Value Units
HF -1013.0881467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4059 5.5069 2.9422 6.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2879 -77.5719 -100.9239 8.1380 5.3237 -2.8421

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