GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496314
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: -860.074443605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4393 0.3475 -3.3312 4.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2761 -41.6145 -67.0355 -4.7164 -5.9115 9.9447

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Energies

Energy Value Units
SCF Done: -860.074443605 Eh
Zero-point correction 0.185260 Eh
Thermal correction to Energy 0.205969 Eh
Thermal correction to Enthalpy 0.206913 Eh
Thermal correction to Gibbs Free Energy 0.134991 Eh
Sum of electronic and zero-point Energies -859.889183 Eh
Sum of electronic and thermal Energies -859.868475 Eh
Sum of electronic and thermal Enthalpies -859.867531 Eh
Sum of electronic and thermal Free Energies -859.939453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4393 0.3475 -3.3312 4.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2761 -41.6146 -67.0355 -4.7164 -5.9115 9.9447

JOB |

Energies

Energy Value Units
SCF Done: -860.074443605 Eh

Energy Value Units
HF -860.0744436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4393 0.3475 -3.3312 4.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2760 -41.6145 -67.0355 -4.7164 -5.9115 9.9447

JOB |

Energies

Energy Value Units
SCF Done: -860.074443605 Eh

Energy Value Units
HF -860.0744436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4393 0.3475 -3.3312 4.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2760 -41.6145 -67.0355 -4.7164 -5.9115 9.9447

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.115082305 Eh

Energy Value Units
HF -860.1150823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7566 0.4498 -3.3598 5.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8062 -41.7138 -66.2346 -4.6778 -5.6210 9.5732

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