GENERAL INFO

Title: /5H2O/5H2O-BF3/water CONF17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495480
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: -707.107194072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1598 7.1316 -0.2785 7.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6006 -62.0300 -49.7059 -0.4356 0.0079 -11.5940

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Energies

Energy Value Units
SCF Done: -707.107194072 Eh
Zero-point correction 0.134857 Eh
Thermal correction to Energy 0.151096 Eh
Thermal correction to Enthalpy 0.152040 Eh
Thermal correction to Gibbs Free Energy 0.090937 Eh
Sum of electronic and zero-point Energies -706.972337 Eh
Sum of electronic and thermal Energies -706.956098 Eh
Sum of electronic and thermal Enthalpies -706.955154 Eh
Sum of electronic and thermal Free Energies -707.016257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1598 7.1316 -0.2785 7.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6006 -62.0300 -49.7059 -0.4356 0.0079 -11.5940

JOB |

Energies

Energy Value Units
SCF Done: -707.107194072 Eh

Energy Value Units
HF -707.1071941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1598 7.1316 -0.2785 7.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6006 -62.0300 -49.7059 -0.4356 0.0079 -11.5940

JOB |

Energies

Energy Value Units
SCF Done: -707.107194072 Eh

Energy Value Units
HF -707.1071941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1598 7.1316 -0.2785 7.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6006 -62.0300 -49.7059 -0.4356 0.0079 -11.5940

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.143522801 Eh

Energy Value Units
HF -707.1435228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1585 7.1432 -0.3841 7.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0857 -61.4484 -49.3575 -0.4126 0.0080 -11.1446

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