GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF86
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496498
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: -860.072598940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7656 1.5028 0.8772 4.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8356 -83.8450 -68.0287 -6.6596 7.5925 -1.8700

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Energies

Energy Value Units
SCF Done: -860.072598940 Eh
Zero-point correction 0.185402 Eh
Thermal correction to Energy 0.206321 Eh
Thermal correction to Enthalpy 0.207265 Eh
Thermal correction to Gibbs Free Energy 0.135301 Eh
Sum of electronic and zero-point Energies -859.887197 Eh
Sum of electronic and thermal Energies -859.866278 Eh
Sum of electronic and thermal Enthalpies -859.865334 Eh
Sum of electronic and thermal Free Energies -859.937298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7656 1.5028 0.8772 4.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8356 -83.8450 -68.0287 -6.6596 7.5925 -1.8700

JOB |

Energies

Energy Value Units
SCF Done: -860.072598940 Eh

Energy Value Units
HF -860.0725989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7656 1.5028 0.8772 4.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8356 -83.8450 -68.0287 -6.6596 7.5925 -1.8700

JOB |

Energies

Energy Value Units
SCF Done: -860.072598940 Eh

Energy Value Units
HF -860.0725989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7656 1.5028 0.8772 4.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8356 -83.8450 -68.0287 -6.6596 7.5925 -1.8700

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.113486690 Eh

Energy Value Units
HF -860.1134867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8661 1.8000 0.8537 4.3492

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3751 -82.6502 -67.2902 -6.3956 7.1959 -1.7977

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