GENERAL INFO

Title: /6H2O/6Agua-BF3/water CONF76
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498148
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12BF3O6
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: -783.588334258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4715 1.1019 -1.5019 1.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9792 -68.9257 -59.3156 2.5779 5.8848 -2.5746

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Energies

Energy Value Units
SCF Done: -783.588334258 Eh
Zero-point correction 0.159212 Eh
Thermal correction to Energy 0.178393 Eh
Thermal correction to Enthalpy 0.179337 Eh
Thermal correction to Gibbs Free Energy 0.110564 Eh
Sum of electronic and zero-point Energies -783.429123 Eh
Sum of electronic and thermal Energies -783.409942 Eh
Sum of electronic and thermal Enthalpies -783.408997 Eh
Sum of electronic and thermal Free Energies -783.477771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4715 1.1019 -1.5019 1.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9792 -68.9257 -59.3156 2.5779 5.8848 -2.5746

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Energies

Energy Value Units
SCF Done: -783.588334258 Eh

Energy Value Units
HF -783.5883343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4715 1.1019 -1.5019 1.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9792 -68.9257 -59.3156 2.5779 5.8848 -2.5746

JOB |

Energies

Energy Value Units
SCF Done: -783.588334258 Eh

Energy Value Units
HF -783.5883343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4715 1.1019 -1.5019 1.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9792 -68.9257 -59.3156 2.5779 5.8848 -2.5746

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.627309079 Eh

Energy Value Units
HF -783.6273091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5024 1.3658 -1.4711 2.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7167 -68.1332 -58.8621 2.2596 5.6945 -2.4829

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