GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495896
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
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: -936.560450958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0138 3.2836 0.1839 4.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1259 -58.4577 -91.0481 13.0166 7.0671 -9.0040

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Energies

Energy Value Units
SCF Done: -936.560450958 Eh
Zero-point correction 0.210003 Eh
Thermal correction to Energy 0.233330 Eh
Thermal correction to Enthalpy 0.234274 Eh
Thermal correction to Gibbs Free Energy 0.158666 Eh
Sum of electronic and zero-point Energies -936.350448 Eh
Sum of electronic and thermal Energies -936.327121 Eh
Sum of electronic and thermal Enthalpies -936.326177 Eh
Sum of electronic and thermal Free Energies -936.401785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0138 3.2836 0.1839 4.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1259 -58.4577 -91.0481 13.0166 7.0671 -9.0040

JOB |

Energies

Energy Value Units
SCF Done: -936.560450958 Eh

Energy Value Units
HF -936.560451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0138 3.2836 0.1839 4.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1259 -58.4577 -91.0481 13.0166 7.0671 -9.0040

JOB |

Energies

Energy Value Units
SCF Done: -936.560450958 Eh

Energy Value Units
HF -936.560451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0138 3.2836 0.1839 4.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1259 -58.4577 -91.0481 13.0166 7.0671 -9.0040

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.604154234 Eh

Energy Value Units
HF -936.6041542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1320 3.2502 0.3249 4.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3397 -57.9115 -89.7003 12.8074 6.9773 -8.7522

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