GENERAL INFO

Title: /5H2O/5H2O-BF3/water CONF9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495510
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: -707.107193869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1890 -5.1803 1.7674 5.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0956 -62.4726 -43.6302 -1.2149 -2.0424 5.4170

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Energies

Energy Value Units
SCF Done: -707.107193869 Eh
Zero-point correction 0.134995 Eh
Thermal correction to Energy 0.151287 Eh
Thermal correction to Enthalpy 0.152231 Eh
Thermal correction to Gibbs Free Energy 0.090413 Eh
Sum of electronic and zero-point Energies -706.972199 Eh
Sum of electronic and thermal Energies -706.955907 Eh
Sum of electronic and thermal Enthalpies -706.954963 Eh
Sum of electronic and thermal Free Energies -707.016781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1890 -5.1803 1.7674 5.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0956 -62.4726 -43.6302 -1.2149 -2.0424 5.4170

JOB |

Energies

Energy Value Units
SCF Done: -707.107193869 Eh

Energy Value Units
HF -707.1071939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1890 -5.1803 1.7674 5.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0956 -62.4726 -43.6302 -1.2149 -2.0424 5.4170

JOB |

Energies

Energy Value Units
SCF Done: -707.107193869 Eh

Energy Value Units
HF -707.1071939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1890 -5.1803 1.7674 5.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0956 -62.4726 -43.6302 -1.2149 -2.0424 5.4170

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.143563197 Eh

Energy Value Units
HF -707.1435632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1956 -5.2552 1.6956 5.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1723 -61.7944 -43.6504 -1.1105 -1.9968 5.2925

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