GENERAL INFO

Title: /5H2O/5H2O-BF3/water CONF15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495476
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H10BF3O5
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: -707.109783963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3005 2.9253 -3.7741 8.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3585 -39.7559 -54.6506 -1.4231 -16.0070 1.5534

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Energies

Energy Value Units
SCF Done: -707.109783963 Eh
Zero-point correction 0.135545 Eh
Thermal correction to Energy 0.151450 Eh
Thermal correction to Enthalpy 0.152394 Eh
Thermal correction to Gibbs Free Energy 0.091634 Eh
Sum of electronic and zero-point Energies -706.974239 Eh
Sum of electronic and thermal Energies -706.958334 Eh
Sum of electronic and thermal Enthalpies -706.957390 Eh
Sum of electronic and thermal Free Energies -707.018150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3005 2.9253 -3.7741 8.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3585 -39.7559 -54.6506 -1.4231 -16.0070 1.5534

JOB |

Energies

Energy Value Units
SCF Done: -707.109783963 Eh

Energy Value Units
HF -707.109784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3005 2.9253 -3.7741 8.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3585 -39.7559 -54.6506 -1.4231 -16.0070 1.5534

JOB |

Energies

Energy Value Units
SCF Done: -707.109783963 Eh

Energy Value Units
HF -707.109784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3005 2.9253 -3.7741 8.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3585 -39.7559 -54.6506 -1.4231 -16.0070 1.5534

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.145764903 Eh

Energy Value Units
HF -707.1457649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3386 2.8318 -3.4727 8.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5990 -39.7406 -54.0803 -1.3551 -15.3920 1.4392

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