GENERAL INFO

Title: /5H2O/5H2O-BF3/water CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495500
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: -707.107246016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1451 2.6037 -0.6645 2.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9048 -62.5577 -58.6652 -5.1665 -0.9631 -0.9346

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Energies

Energy Value Units
SCF Done: -707.107246016 Eh
Zero-point correction 0.135196 Eh
Thermal correction to Energy 0.151400 Eh
Thermal correction to Enthalpy 0.152345 Eh
Thermal correction to Gibbs Free Energy 0.091145 Eh
Sum of electronic and zero-point Energies -706.972050 Eh
Sum of electronic and thermal Energies -706.955846 Eh
Sum of electronic and thermal Enthalpies -706.954901 Eh
Sum of electronic and thermal Free Energies -707.016101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1451 2.6037 -0.6645 2.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9048 -62.5577 -58.6652 -5.1665 -0.9631 -0.9346

JOB |

Energies

Energy Value Units
SCF Done: -707.107246016 Eh

Energy Value Units
HF -707.107246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1451 2.6037 -0.6645 2.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9048 -62.5577 -58.6652 -5.1665 -0.9631 -0.9346

JOB |

Energies

Energy Value Units
SCF Done: -707.107246016 Eh

Energy Value Units
HF -707.107246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1451 2.6037 -0.6645 2.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9048 -62.5577 -58.6652 -5.1665 -0.9631 -0.9346

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.143622579 Eh

Energy Value Units
HF -707.1436226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0964 2.8121 -0.6194 3.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8874 -61.8417 -58.0629 -4.9238 -0.9818 -0.9356

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