GENERAL INFO

Title: /5H2O/5H2O-BF3/water CONF24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495488
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: -707.106807601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5883 4.2756 2.9732 5.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9812 -55.3997 -56.3406 -0.8007 16.2505 9.0990

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Energies

Energy Value Units
SCF Done: -707.106807601 Eh
Zero-point correction 0.134769 Eh
Thermal correction to Energy 0.151194 Eh
Thermal correction to Enthalpy 0.152138 Eh
Thermal correction to Gibbs Free Energy 0.090129 Eh
Sum of electronic and zero-point Energies -706.972039 Eh
Sum of electronic and thermal Energies -706.955614 Eh
Sum of electronic and thermal Enthalpies -706.954670 Eh
Sum of electronic and thermal Free Energies -707.016679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5883 4.2756 2.9732 5.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9812 -55.3997 -56.3406 -0.8007 16.2505 9.0990

JOB |

Energies

Energy Value Units
SCF Done: -707.106807601 Eh

Energy Value Units
HF -707.1068076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5883 4.2756 2.9732 5.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9812 -55.3997 -56.3406 -0.8007 16.2505 9.0990

JOB |

Energies

Energy Value Units
SCF Done: -707.106807601 Eh

Energy Value Units
HF -707.1068076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5883 4.2756 2.9732 5.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9812 -55.3997 -56.3406 -0.8007 16.2505 9.0990

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.143205709 Eh

Energy Value Units
HF -707.1432057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5603 4.3741 2.7755 5.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2805 -54.9000 -55.9254 -0.7563 15.4595 8.7420

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