GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF84
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496494
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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

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Energies

Energy Value Units
SCF Done: -860.074282260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3206 4.5200 -5.5369 7.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3086 -70.8195 -72.2991 0.1421 2.5528 8.3540

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Energies

Energy Value Units
SCF Done: -860.074282260 Eh
Zero-point correction 0.185144 Eh
Thermal correction to Energy 0.206043 Eh
Thermal correction to Enthalpy 0.206988 Eh
Thermal correction to Gibbs Free Energy 0.134081 Eh
Sum of electronic and zero-point Energies -859.889138 Eh
Sum of electronic and thermal Energies -859.868239 Eh
Sum of electronic and thermal Enthalpies -859.867295 Eh
Sum of electronic and thermal Free Energies -859.940201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3206 4.5200 -5.5369 7.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3086 -70.8195 -72.2991 0.1421 2.5528 8.3540

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Energies

Energy Value Units
SCF Done: -860.074282260 Eh

Energy Value Units
HF -860.0742823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3206 4.5200 -5.5369 7.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3086 -70.8195 -72.2991 0.1421 2.5528 8.3540

JOB |

Energies

Energy Value Units
SCF Done: -860.074282260 Eh

Energy Value Units
HF -860.0742823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3206 4.5200 -5.5369 7.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3086 -70.8195 -72.2991 0.1421 2.5528 8.3540

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.115085687 Eh

Energy Value Units
HF -860.1150857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3146 4.7923 -5.4181 7.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4089 -70.0382 -71.5451 0.1353 2.4588 8.1040

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