GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496396
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

JOB |

Energies

Energy Value Units
SCF Done: -860.074593183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4420 8.9668 -3.7548 11.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2901 -72.8118 -65.8040 3.3446 -4.6994 6.6447

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Energies

Energy Value Units
SCF Done: -860.074593183 Eh
Zero-point correction 0.185174 Eh
Thermal correction to Energy 0.205791 Eh
Thermal correction to Enthalpy 0.206735 Eh
Thermal correction to Gibbs Free Energy 0.136003 Eh
Sum of electronic and zero-point Energies -859.889419 Eh
Sum of electronic and thermal Energies -859.868802 Eh
Sum of electronic and thermal Enthalpies -859.867858 Eh
Sum of electronic and thermal Free Energies -859.938591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4420 8.9668 -3.7548 11.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2900 -72.8118 -65.8040 3.3446 -4.6994 6.6447

JOB |

Energies

Energy Value Units
SCF Done: -860.074593183 Eh

Energy Value Units
HF -860.0745932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4420 8.9668 -3.7548 11.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2901 -72.8118 -65.8040 3.3446 -4.6994 6.6447

JOB |

Energies

Energy Value Units
SCF Done: -860.074593183 Eh

Energy Value Units
HF -860.0745932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4420 8.9668 -3.7548 11.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2901 -72.8118 -65.8040 3.3446 -4.6994 6.6447

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.115191145 Eh

Energy Value Units
HF -860.1151911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6038 8.8286 -3.8588 11.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6571 -71.7402 -65.1177 3.0310 -4.4883 6.4130

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