GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496366
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: -860.071826233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4924 -0.5009 1.9507 3.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6391 -72.0440 -60.0605 -21.7996 -20.8030 -4.8319

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Energies

Energy Value Units
SCF Done: -860.071826233 Eh
Zero-point correction 0.184143 Eh
Thermal correction to Energy 0.205635 Eh
Thermal correction to Enthalpy 0.206579 Eh
Thermal correction to Gibbs Free Energy 0.132139 Eh
Sum of electronic and zero-point Energies -859.887683 Eh
Sum of electronic and thermal Energies -859.866191 Eh
Sum of electronic and thermal Enthalpies -859.865247 Eh
Sum of electronic and thermal Free Energies -859.939687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4924 -0.5009 1.9507 3.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6391 -72.0440 -60.0605 -21.7996 -20.8030 -4.8319

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Energies

Energy Value Units
SCF Done: -860.071826233 Eh

Energy Value Units
HF -860.0718262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4924 -0.5009 1.9507 3.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6391 -72.0440 -60.0605 -21.7996 -20.8030 -4.8319

JOB |

Energies

Energy Value Units
SCF Done: -860.071826233 Eh

Energy Value Units
HF -860.0718262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4924 -0.5009 1.9507 3.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6391 -72.0440 -60.0605 -21.7996 -20.8030 -4.8319

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.112058548 Eh

Energy Value Units
HF -860.1120585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7151 -0.1307 2.0002 3.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9680 -71.1289 -59.7435 -21.2477 -19.9125 -4.6734

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