GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF62
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496454
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: -860.075902277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0904 -2.1625 3.7854 4.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0442 -83.0253 -56.5829 -7.6086 -2.8600 -15.8196

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Energies

Energy Value Units
SCF Done: -860.075902277 Eh
Zero-point correction 0.185707 Eh
Thermal correction to Energy 0.206446 Eh
Thermal correction to Enthalpy 0.207390 Eh
Thermal correction to Gibbs Free Energy 0.136589 Eh
Sum of electronic and zero-point Energies -859.890196 Eh
Sum of electronic and thermal Energies -859.869456 Eh
Sum of electronic and thermal Enthalpies -859.868512 Eh
Sum of electronic and thermal Free Energies -859.939313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0904 -2.1625 3.7854 4.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0442 -83.0253 -56.5829 -7.6086 -2.8600 -15.8196

JOB |

Energies

Energy Value Units
SCF Done: -860.075902277 Eh

Energy Value Units
HF -860.0759023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0904 -2.1625 3.7854 4.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0441 -83.0253 -56.5829 -7.6086 -2.8600 -15.8196

JOB |

Energies

Energy Value Units
SCF Done: -860.075902277 Eh

Energy Value Units
HF -860.0759023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0904 -2.1625 3.7854 4.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0441 -83.0253 -56.5829 -7.6086 -2.8600 -15.8196

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.116537227 Eh

Energy Value Units
HF -860.1165372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2579 -2.4136 3.4360 4.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6745 -81.7857 -56.2326 -7.4316 -2.7589 -15.2992

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