GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496388
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: -860.076178193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4517 -1.6394 4.0696 8.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6237 -65.3482 -55.5922 5.9676 0.2542 -12.1940

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Energies

Energy Value Units
SCF Done: -860.076178193 Eh
Zero-point correction 0.185214 Eh
Thermal correction to Energy 0.205903 Eh
Thermal correction to Enthalpy 0.206847 Eh
Thermal correction to Gibbs Free Energy 0.135551 Eh
Sum of electronic and zero-point Energies -859.890964 Eh
Sum of electronic and thermal Energies -859.870275 Eh
Sum of electronic and thermal Enthalpies -859.869331 Eh
Sum of electronic and thermal Free Energies -859.940628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4517 -1.6394 4.0696 8.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6237 -65.3482 -55.5922 5.9676 0.2542 -12.1940

JOB |

Energies

Energy Value Units
SCF Done: -860.076178193 Eh

Energy Value Units
HF -860.0761782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4517 -1.6394 4.0696 8.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6237 -65.3482 -55.5922 5.9676 0.2542 -12.1940

JOB |

Energies

Energy Value Units
SCF Done: -860.076178193 Eh

Energy Value Units
HF -860.0761782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4517 -1.6394 4.0696 8.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6237 -65.3482 -55.5922 5.9676 0.2542 -12.1940

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.116488390 Eh

Energy Value Units
HF -860.1164884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5544 -1.6873 4.0150 8.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7332 -64.5287 -55.2184 5.7543 0.3594 -11.8242

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