GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF37
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497997
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: -1013.04060272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6967 6.9103 4.1650 8.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8733 -71.6192 -98.6926 -9.9631 6.1090 -2.7908

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Energies

Energy Value Units
SCF Done: -1013.04060272 Eh
Zero-point correction 0.234783 Eh
Thermal correction to Energy 0.261252 Eh
Thermal correction to Enthalpy 0.262196 Eh
Thermal correction to Gibbs Free Energy 0.179772 Eh
Sum of electronic and zero-point Energies -1012.805820 Eh
Sum of electronic and thermal Energies -1012.779351 Eh
Sum of electronic and thermal Enthalpies -1012.778407 Eh
Sum of electronic and thermal Free Energies -1012.860830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6967 6.9103 4.1650 8.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8734 -71.6193 -98.6926 -9.9631 6.1089 -2.7908

JOB |

Energies

Energy Value Units
SCF Done: -1013.04060272 Eh

Energy Value Units
HF -1013.0406027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6967 6.9103 4.1650 8.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8733 -71.6192 -98.6926 -9.9631 6.1090 -2.7908

JOB |

Energies

Energy Value Units
SCF Done: -1013.04060272 Eh

Energy Value Units
HF -1013.0406027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6967 6.9103 4.1650 8.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8733 -71.6192 -98.6926 -9.9631 6.1090 -2.7908

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.08733578 Eh

Energy Value Units
HF -1013.0873358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6851 6.9191 4.0539 8.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9943 -71.4161 -97.2564 -9.5918 5.8062 -2.8782

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