GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497969
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: -1013.04277301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3211 0.6735 5.2708 7.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7952 -65.9371 -96.1021 1.8899 7.3685 3.1159

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Energies

Energy Value Units
SCF Done: -1013.04277301 Eh
Zero-point correction 0.235202 Eh
Thermal correction to Energy 0.261056 Eh
Thermal correction to Enthalpy 0.262000 Eh
Thermal correction to Gibbs Free Energy 0.180541 Eh
Sum of electronic and zero-point Energies -1012.807571 Eh
Sum of electronic and thermal Energies -1012.781717 Eh
Sum of electronic and thermal Enthalpies -1012.780773 Eh
Sum of electronic and thermal Free Energies -1012.862232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3211 0.6735 5.2708 7.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7952 -65.9371 -96.1021 1.8899 7.3685 3.1159

JOB |

Energies

Energy Value Units
SCF Done: -1013.04277301 Eh

Energy Value Units
HF -1013.042773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3211 0.6735 5.2708 7.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7952 -65.9371 -96.1021 1.8899 7.3685 3.1159

JOB |

Energies

Energy Value Units
SCF Done: -1013.04277301 Eh

Energy Value Units
HF -1013.042773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3211 0.6735 5.2708 7.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7952 -65.9371 -96.1021 1.8899 7.3685 3.1159

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.08924726 Eh

Energy Value Units
HF -1013.0892473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3298 0.7549 5.3128 7.5632

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9804 -65.3250 -94.7402 1.6163 6.9376 2.9822

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