GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF50
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496440
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: -860.076529811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3946 4.8463 -1.5596 6.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9569 -88.4954 -63.1681 -1.3380 -11.3439 -11.8591

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Energies

Energy Value Units
SCF Done: -860.076529810 Eh
Zero-point correction 0.186002 Eh
Thermal correction to Energy 0.206417 Eh
Thermal correction to Enthalpy 0.207361 Eh
Thermal correction to Gibbs Free Energy 0.137352 Eh
Sum of electronic and zero-point Energies -859.890528 Eh
Sum of electronic and thermal Energies -859.870113 Eh
Sum of electronic and thermal Enthalpies -859.869169 Eh
Sum of electronic and thermal Free Energies -859.939178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3946 4.8463 -1.5596 6.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9569 -88.4954 -63.1681 -1.3380 -11.3439 -11.8591

JOB |

Energies

Energy Value Units
SCF Done: -860.076529810 Eh

Energy Value Units
HF -860.0765298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3946 4.8463 -1.5596 6.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9569 -88.4954 -63.1681 -1.3380 -11.3438 -11.8591

JOB |

Energies

Energy Value Units
SCF Done: -860.076529810 Eh

Energy Value Units
HF -860.0765298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3946 4.8463 -1.5596 6.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9569 -88.4954 -63.1681 -1.3380 -11.3438 -11.8591

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.117117390 Eh

Energy Value Units
HF -860.1171174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5408 4.8393 -1.3009 6.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4171 -87.0720 -62.4802 -1.5379 -11.0282 -11.4326

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