GENERAL INFO

Title: /5H2O/5H2O-BF3/water CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495486
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

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Energies

Energy Value Units
SCF Done: -707.107483715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9478 4.1837 -0.4246 4.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3006 -71.2630 -49.2731 -3.9514 -3.6035 -4.4390

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Energies

Energy Value Units
SCF Done: -707.107483715 Eh
Zero-point correction 0.135068 Eh
Thermal correction to Energy 0.151296 Eh
Thermal correction to Enthalpy 0.152240 Eh
Thermal correction to Gibbs Free Energy 0.090951 Eh
Sum of electronic and zero-point Energies -706.972415 Eh
Sum of electronic and thermal Energies -706.956188 Eh
Sum of electronic and thermal Enthalpies -706.955244 Eh
Sum of electronic and thermal Free Energies -707.016533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9478 4.1837 -0.4246 4.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3006 -71.2630 -49.2731 -3.9514 -3.6035 -4.4390

JOB |

Energies

Energy Value Units
SCF Done: -707.107483715 Eh

Energy Value Units
HF -707.1074837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9478 4.1837 -0.4246 4.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3006 -71.2630 -49.2731 -3.9514 -3.6035 -4.4390

JOB |

Energies

Energy Value Units
SCF Done: -707.107483715 Eh

Energy Value Units
HF -707.1074837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9478 4.1837 -0.4246 4.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3006 -71.2630 -49.2731 -3.9514 -3.6035 -4.4390

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.143795727 Eh

Energy Value Units
HF -707.1437957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8420 4.3277 -0.5416 4.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2334 -70.3047 -48.9497 -3.7689 -3.4597 -4.2536

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