GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496334
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: -860.074195484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9197 -2.2516 -2.4260 4.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4463 -75.1883 -47.2238 -6.3027 1.9524 -12.2097

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Energies

Energy Value Units
SCF Done: -860.074195484 Eh
Zero-point correction 0.185071 Eh
Thermal correction to Energy 0.205908 Eh
Thermal correction to Enthalpy 0.206852 Eh
Thermal correction to Gibbs Free Energy 0.135372 Eh
Sum of electronic and zero-point Energies -859.889125 Eh
Sum of electronic and thermal Energies -859.868288 Eh
Sum of electronic and thermal Enthalpies -859.867343 Eh
Sum of electronic and thermal Free Energies -859.938824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9197 -2.2516 -2.4260 4.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4463 -75.1883 -47.2238 -6.3027 1.9524 -12.2097

JOB |

Energies

Energy Value Units
SCF Done: -860.074195484 Eh

Energy Value Units
HF -860.0741955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9197 -2.2516 -2.4260 4.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4463 -75.1883 -47.2238 -6.3027 1.9524 -12.2097

JOB |

Energies

Energy Value Units
SCF Done: -860.074195484 Eh

Energy Value Units
HF -860.0741955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9197 -2.2516 -2.4260 4.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4463 -75.1883 -47.2238 -6.3027 1.9524 -12.2097

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.114840688 Eh

Energy Value Units
HF -860.1148407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2643 -2.3007 -2.3851 4.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0204 -74.0000 -47.1125 -5.9584 1.9144 -11.6661

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