GENERAL INFO

Title: /6H2O/6Agua-BF3/water CONF58
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498142
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: -783.591739982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6592 2.1230 2.2722 8.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1449 -50.9315 -58.7770 6.4806 10.2199 -0.6857

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Energies

Energy Value Units
SCF Done: -783.591739982 Eh
Zero-point correction 0.159578 Eh
Thermal correction to Energy 0.178296 Eh
Thermal correction to Enthalpy 0.179240 Eh
Thermal correction to Gibbs Free Energy 0.111523 Eh
Sum of electronic and zero-point Energies -783.432162 Eh
Sum of electronic and thermal Energies -783.413444 Eh
Sum of electronic and thermal Enthalpies -783.412500 Eh
Sum of electronic and thermal Free Energies -783.480217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6592 2.1230 2.2722 8.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1449 -50.9315 -58.7770 6.4806 10.2199 -0.6857

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Energies

Energy Value Units
SCF Done: -783.591739982 Eh

Energy Value Units
HF -783.59174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6592 2.1230 2.2722 8.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1449 -50.9315 -58.7770 6.4806 10.2199 -0.6857

JOB |

Energies

Energy Value Units
SCF Done: -783.591739982 Eh

Energy Value Units
HF -783.59174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6592 2.1230 2.2722 8.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1449 -50.9315 -58.7770 6.4806 10.2199 -0.6857

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.630303030 Eh

Energy Value Units
HF -783.630303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6741 1.9437 2.0420 8.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3026 -50.6216 -58.1293 6.3085 9.9214 -0.7226

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